GENERAL INFO

Title: /Uncatalyzed Carbene/Solvent R_Carbene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500953
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C14H16O2
Calculation type: Geometry optimization Minimum
Method(s): rb3lyp
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: -693.501369754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3122 -0.1168 -1.2171 5.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3271 -92.7699 -92.9606 -0.6334 -5.3352 -0.4734

JOB |

Energies

Energy Value Units
SCF Done: -693.501369754 Eh
Zero-point correction 0.269473 Eh
Thermal correction to Energy 0.283665 Eh
Thermal correction to Enthalpy 0.284609 Eh
Thermal correction to Gibbs Free Energy 0.227247 Eh
Sum of electronic and zero-point Energies -693.231897 Eh
Sum of electronic and thermal Energies -693.217705 Eh
Sum of electronic and thermal Enthalpies -693.216761 Eh
Sum of electronic and thermal Free Energies -693.274123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3122 -0.1168 -1.2171 5.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3271 -92.7699 -92.9606 -0.6333 -5.3351 -0.4734

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