GENERAL INFO

Title: 000088099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56721
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: -652.163768744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 -4.4229 -0.0364 4.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2820 -84.4391 -91.4802 -14.0314 0.8271 -1.5594

JOB |

Energies

Energy Value Units
SCF Done: -652.163795829 Eh
Zero-point correction 0.212609 Eh
Thermal correction to Energy 0.226065 Eh
Thermal correction to Enthalpy 0.227009 Eh
Thermal correction to Gibbs Free Energy 0.171380 Eh
Sum of electronic and zero-point Energies -651.951187 Eh
Sum of electronic and thermal Energies -651.937731 Eh
Sum of electronic and thermal Enthalpies -651.936787 Eh
Sum of electronic and thermal Free Energies -651.992416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2189 -4.4623 -0.0020 4.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0301 -84.5603 -91.5329 -12.9966 -0.0368 -0.0030

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