GENERAL INFO

Title: 000091178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59246
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: -729.480837584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8636 -0.1030 -0.0810 0.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9872 -115.6364 -98.4234 1.0616 1.1032 -2.1319

JOB |

Energies

Energy Value Units
SCF Done: -729.480855083 Eh
Zero-point correction 0.251205 Eh
Thermal correction to Energy 0.263839 Eh
Thermal correction to Enthalpy 0.264783 Eh
Thermal correction to Gibbs Free Energy 0.212352 Eh
Sum of electronic and zero-point Energies -729.229650 Eh
Sum of electronic and thermal Energies -729.217016 Eh
Sum of electronic and thermal Enthalpies -729.216072 Eh
Sum of electronic and thermal Free Energies -729.268503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8633 -0.1058 0.0808 0.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8262 -115.6786 -98.3752 -1.1672 1.1186 1.9297

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