GENERAL INFO

Title: chloramben_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378154
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NO2
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: -1395.57472384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 3.1499 0.0938 3.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0902 -75.4679 -86.9146 5.7155 -1.1048 -7.2247

JOB |

Energies

Energy Value Units
SCF Done: -1395.57472384 Eh
Zero-point correction 0.112312 Eh
Thermal correction to Energy 0.123431 Eh
Thermal correction to Enthalpy 0.124376 Eh
Thermal correction to Gibbs Free Energy 0.074306 Eh
Sum of electronic and zero-point Energies -1395.462412 Eh
Sum of electronic and thermal Energies -1395.451292 Eh
Sum of electronic and thermal Enthalpies -1395.450348 Eh
Sum of electronic and thermal Free Energies -1395.500418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 3.1499 0.0938 3.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0902 -75.4679 -86.9146 5.7155 -1.1048 -7.2247

JOB |

Energies

Energy Value Units
SCF Done: -1395.57472384 Eh

Energy Value Units
HF -1395.5747238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 3.1499 0.0938 3.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0902 -75.4679 -86.9146 5.7155 -1.1048 -7.2247

JOB |

Energies

Energy Value Units
SCF Done: -1395.57472384 Eh

Energy Value Units
HF -1395.5747238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 3.1499 0.0938 3.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0902 -75.4679 -86.9146 5.7155 -1.1048 -7.2247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1395.61915336 Eh

Energy Value Units
HF -1395.6191534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 3.1541 0.1617 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9292 -75.5572 -86.3096 5.5229 -1.2458 -6.9602

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