GENERAL INFO

Title: /Uncatalyzed Carbene/Gasphase TS2_Conf1_Carbene_Uncat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500950
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C14H16O2
Calculation type: Geometry optimization TS
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: -693.532763997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0385 -1.4512 1.0499 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3930 -89.4186 -94.2697 -3.6418 5.2138 3.8458

JOB |

Energies

Energy Value Units
SCF Done: -693.532763997 Eh
Zero-point correction 0.268592 Eh
Thermal correction to Energy 0.282296 Eh
Thermal correction to Enthalpy 0.283241 Eh
Thermal correction to Gibbs Free Energy 0.227430 Eh
Sum of electronic and zero-point Energies -693.264172 Eh
Sum of electronic and thermal Energies -693.250468 Eh
Sum of electronic and thermal Enthalpies -693.249523 Eh
Sum of electronic and thermal Free Energies -693.305334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0385 -1.4512 1.0499 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3930 -89.4186 -94.2697 -3.6418 5.2138 3.8458

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