GENERAL INFO

Title: 000077610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 1
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: -577.024707004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1435 0.4895 0.6123 0.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1039 -79.1725 -81.4168 -2.1561 2.0959 2.9460

JOB |

Energies

Energy Value Units
SCF Done: -577.024706228 Eh
Zero-point correction 0.208619 Eh
Thermal correction to Energy 0.220655 Eh
Thermal correction to Enthalpy 0.221599 Eh
Thermal correction to Gibbs Free Energy 0.169049 Eh
Sum of electronic and zero-point Energies -576.816087 Eh
Sum of electronic and thermal Energies -576.804051 Eh
Sum of electronic and thermal Enthalpies -576.803107 Eh
Sum of electronic and thermal Free Energies -576.855657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 -0.6630 0.4107 0.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9496 -77.6301 -83.1628 -1.0663 -2.5069 -1.6081

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