GENERAL INFO

Title: 000074354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.172718732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4466 1.8017 1.3310 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0226 -78.7887 -86.6481 6.9068 5.1376 4.1325

JOB |

Energies

Energy Value Units
SCF Done: -652.172664996 Eh
Zero-point correction 0.212841 Eh
Thermal correction to Energy 0.225924 Eh
Thermal correction to Enthalpy 0.226868 Eh
Thermal correction to Gibbs Free Energy 0.171757 Eh
Sum of electronic and zero-point Energies -651.959824 Eh
Sum of electronic and thermal Energies -651.946741 Eh
Sum of electronic and thermal Enthalpies -651.945797 Eh
Sum of electronic and thermal Free Energies -652.000908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5499 1.6512 -1.3322 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4962 -79.6728 -86.6350 -6.4678 5.1429 -3.9792

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