GENERAL INFO

Title: 000017891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11398
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: -652.194206700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 1.4609 -0.7236 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7299 -77.8341 -91.2696 -7.1884 5.5653 4.4698

JOB |

Energies

Energy Value Units
SCF Done: -652.194185883 Eh
Zero-point correction 0.214086 Eh
Thermal correction to Energy 0.227166 Eh
Thermal correction to Enthalpy 0.228110 Eh
Thermal correction to Gibbs Free Energy 0.172783 Eh
Sum of electronic and zero-point Energies -651.980099 Eh
Sum of electronic and thermal Energies -651.967020 Eh
Sum of electronic and thermal Enthalpies -651.966076 Eh
Sum of electronic and thermal Free Energies -652.021403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1234 1.4274 0.7782 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7348 -78.4421 -91.5731 6.5437 5.3852 -4.3518

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