GENERAL INFO

Title: /Uncatalyzed Carbene/Gasphase TS1_Conf1_Carbene_Uncat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500949
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: -693.476487692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0511 -0.2136 1.0863 5.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3471 -91.3024 -95.1470 0.3074 3.6216 2.2722

JOB |

Energies

Energy Value Units
SCF Done: -693.476487692 Eh
Zero-point correction 0.267817 Eh
Thermal correction to Energy 0.281239 Eh
Thermal correction to Enthalpy 0.282183 Eh
Thermal correction to Gibbs Free Energy 0.226514 Eh
Sum of electronic and zero-point Energies -693.208671 Eh
Sum of electronic and thermal Energies -693.195249 Eh
Sum of electronic and thermal Enthalpies -693.194304 Eh
Sum of electronic and thermal Free Energies -693.249974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0511 -0.2136 1.0863 5.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3470 -91.3024 -95.1470 0.3074 3.6217 2.2722

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