GENERAL INFO

Title: 000077019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -729.484543574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 -0.6101 1.2653 1.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5947 -88.5601 -94.9461 0.7812 -1.5704 -3.0138

JOB |

Energies

Energy Value Units
SCF Done: -729.484520245 Eh
Zero-point correction 0.247084 Eh
Thermal correction to Energy 0.262345 Eh
Thermal correction to Enthalpy 0.263289 Eh
Thermal correction to Gibbs Free Energy 0.201783 Eh
Sum of electronic and zero-point Energies -729.237436 Eh
Sum of electronic and thermal Energies -729.222175 Eh
Sum of electronic and thermal Enthalpies -729.221231 Eh
Sum of electronic and thermal Free Energies -729.282737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4507 0.4852 -1.2556 1.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3168 -89.7572 -94.9997 -1.9817 2.5737 -2.0860

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