GENERAL INFO

Title: /Uncatalyzed Carbene/Solvent Lactone_Carbene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500957
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: -693.633946832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2295 0.2636 0.0000 5.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5429 -88.4233 -93.3803 0.2550 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -693.633946832 Eh
Zero-point correction 0.273115 Eh
Thermal correction to Energy 0.286204 Eh
Thermal correction to Enthalpy 0.287148 Eh
Thermal correction to Gibbs Free Energy 0.232509 Eh
Sum of electronic and zero-point Energies -693.360832 Eh
Sum of electronic and thermal Energies -693.347743 Eh
Sum of electronic and thermal Enthalpies -693.346799 Eh
Sum of electronic and thermal Free Energies -693.401438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2295 0.2636 0.0000 5.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5431 -88.4234 -93.3803 0.2551 -0.0006 0.0001

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