GENERAL INFO

Title: /carbene-BCB 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330994
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C7H8Cl2O2
Calculation type: Geometry optimization Minimum
Method(s): nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1341.57416736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 -0.1802 1.7222 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3518 -75.4788 -77.2660 5.7332 1.2054 -0.5584

JOB |

Energies

Energy Value Units
SCF Done: -1341.57416736 Eh
Zero-point correction 0.140540 Eh
Thermal correction to Energy 0.152507 Eh
Thermal correction to Enthalpy 0.153451 Eh
Thermal correction to Gibbs Free Energy 0.100127 Eh
Sum of electronic and zero-point Energies -1341.433627 Eh
Sum of electronic and thermal Energies -1341.421661 Eh
Sum of electronic and thermal Enthalpies -1341.420717 Eh
Sum of electronic and thermal Free Energies -1341.474040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 -0.1802 1.7222 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3518 -75.4788 -77.2661 5.7332 1.2054 -0.5584

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