GENERAL INFO

Title: /carbene-BCB 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330995
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C6H8O2
Calculation type: Geometry optimization Minimum
Method(s): M062X
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: -383.399683259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 -1.8872 0.7303 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9583 -50.6742 -45.8650 -3.2938 0.9451 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -383.399683259 Eh
Zero-point correction 0.131650 Eh
Thermal correction to Energy 0.139480 Eh
Thermal correction to Enthalpy 0.140425 Eh
Thermal correction to Gibbs Free Energy 0.098984 Eh
Sum of electronic and zero-point Energies -383.268033 Eh
Sum of electronic and thermal Energies -383.260203 Eh
Sum of electronic and thermal Enthalpies -383.259259 Eh
Sum of electronic and thermal Free Energies -383.300699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 -1.8872 0.7303 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9583 -50.6742 -45.8650 -3.2938 0.9451 0.0071

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