GENERAL INFO

Title: /Uncatalyzed Carbene/Gasphase Fragmented_Carbene_Uncat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500951
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: -693.577475352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3146 -0.8080 -1.3712 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7414 -85.7328 -95.3276 -2.2312 4.0678 -1.3993

JOB |

Energies

Energy Value Units
SCF Done: -693.577475352 Eh
Zero-point correction 0.266940 Eh
Thermal correction to Energy 0.282875 Eh
Thermal correction to Enthalpy 0.283819 Eh
Thermal correction to Gibbs Free Energy 0.221398 Eh
Sum of electronic and zero-point Energies -693.310535 Eh
Sum of electronic and thermal Energies -693.294600 Eh
Sum of electronic and thermal Enthalpies -693.293656 Eh
Sum of electronic and thermal Free Energies -693.356078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3146 -0.8080 -1.3712 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7414 -85.7328 -95.3276 -2.2312 4.0678 -1.3993

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