GENERAL INFO

Title: Bendiocarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388793
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13NO4
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: -782.906217262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -1.4230 1.4199 2.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0757 -84.7115 -97.1668 -0.4449 6.0383 -1.5174

JOB |

Energies

Energy Value Units
SCF Done: -782.906217262 Eh
Zero-point correction 0.229541 Eh
Thermal correction to Energy 0.244911 Eh
Thermal correction to Enthalpy 0.245855 Eh
Thermal correction to Gibbs Free Energy 0.186007 Eh
Sum of electronic and zero-point Energies -782.676677 Eh
Sum of electronic and thermal Energies -782.661306 Eh
Sum of electronic and thermal Enthalpies -782.660362 Eh
Sum of electronic and thermal Free Energies -782.720211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -1.4230 1.4199 2.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0757 -84.7115 -97.1668 -0.4449 6.0383 -1.5175

JOB |

Energies

Energy Value Units
SCF Done: -782.906217262 Eh

Energy Value Units
HF -782.9062173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -1.4230 1.4199 2.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0757 -84.7115 -97.1668 -0.4449 6.0383 -1.5174

JOB |

Energies

Energy Value Units
SCF Done: -782.906217262 Eh

Energy Value Units
HF -782.9062173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -1.4230 1.4199 2.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0757 -84.7115 -97.1668 -0.4449 6.0383 -1.5174

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -782.963258807 Eh

Energy Value Units
HF -782.9632588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3547 -1.4520 1.4790 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0290 -85.0586 -96.7694 -0.1636 6.0457 -1.4644

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