GENERAL INFO

Title: /Uncatalyzed Carbene/Solvent Fragmented_Carbene_Uncat_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500956
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: -693.593849941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9797 -1.4282 1.8217 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1837 -84.1718 -94.8908 1.0644 4.6858 2.9771

JOB |

Energies

Energy Value Units
SCF Done: -693.593849941 Eh
Zero-point correction 0.266405 Eh
Thermal correction to Energy 0.282411 Eh
Thermal correction to Enthalpy 0.283355 Eh
Thermal correction to Gibbs Free Energy 0.220656 Eh
Sum of electronic and zero-point Energies -693.327445 Eh
Sum of electronic and thermal Energies -693.311439 Eh
Sum of electronic and thermal Enthalpies -693.310495 Eh
Sum of electronic and thermal Free Energies -693.373194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9797 -1.4282 1.8217 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1837 -84.1718 -94.8908 1.0644 4.6858 2.9771

Report data Creative Commons License
This HTML file Creative Commons License