GENERAL INFO

Title: 000138048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70513
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: -652.161051340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 2.3486 -0.0330 2.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4854 -88.8731 -85.3692 5.9400 -0.0663 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -652.161055108 Eh
Zero-point correction 0.213130 Eh
Thermal correction to Energy 0.225137 Eh
Thermal correction to Enthalpy 0.226081 Eh
Thermal correction to Gibbs Free Energy 0.173956 Eh
Sum of electronic and zero-point Energies -651.947925 Eh
Sum of electronic and thermal Energies -651.935919 Eh
Sum of electronic and thermal Enthalpies -651.934974 Eh
Sum of electronic and thermal Free Energies -651.987099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 2.3477 0.0263 2.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4139 -88.9917 -85.3709 5.6278 0.0877 -0.0817

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