GENERAL INFO

Title: iodocarb_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398498
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H12INO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -528.776106386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6428 -0.4954 -2.1082 2.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7462 -81.4869 -89.4988 1.3523 -5.8914 -1.7885

JOB |

Energies

Energy Value Units
SCF Done: -528.776106386 Eh
Zero-point correction 0.192442 Eh
Thermal correction to Energy 0.206975 Eh
Thermal correction to Enthalpy 0.207919 Eh
Thermal correction to Gibbs Free Energy 0.145700 Eh
Sum of electronic and zero-point Energies -528.583664 Eh
Sum of electronic and thermal Energies -528.569131 Eh
Sum of electronic and thermal Enthalpies -528.568187 Eh
Sum of electronic and thermal Free Energies -528.630407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6428 -0.4954 -2.1082 2.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7462 -81.4869 -89.4988 1.3523 -5.8914 -1.7885

JOB |

Energies

Energy Value Units
SCF Done: -528.776106386 Eh

Energy Value Units
HF -528.7761064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6428 -0.4954 -2.1082 2.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7462 -81.4869 -89.4988 1.3523 -5.8914 -1.7885

JOB |

Energies

Energy Value Units
SCF Done: -528.776106386 Eh

Energy Value Units
HF -528.7761064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6428 -0.4954 -2.1082 2.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7462 -81.4869 -89.4988 1.3523 -5.8914 -1.7885

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -528.818707662 Eh

Energy Value Units
HF -528.8187077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 -0.4692 -2.1207 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6570 -81.1991 -89.2057 1.5713 -5.8405 -1.9511

Report data Creative Commons License
This HTML file Creative Commons License