GENERAL INFO

Title: /Uncatalyzed Carbene/Gasphase R_Carbene_Uncat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500948
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: -693.480488342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7309 -0.0963 1.0653 4.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2817 -92.9597 -93.8094 0.3003 -4.7161 0.5912

JOB |

Energies

Energy Value Units
SCF Done: -693.480488342 Eh
Zero-point correction 0.269397 Eh
Thermal correction to Energy 0.283668 Eh
Thermal correction to Enthalpy 0.284612 Eh
Thermal correction to Gibbs Free Energy 0.226699 Eh
Sum of electronic and zero-point Energies -693.211091 Eh
Sum of electronic and thermal Energies -693.196820 Eh
Sum of electronic and thermal Enthalpies -693.195876 Eh
Sum of electronic and thermal Free Energies -693.253789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7309 -0.0963 1.0653 4.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2816 -92.9597 -93.8094 0.3004 -4.7161 0.5912

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