GENERAL INFO

Title: 000231610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
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: -653.365452593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3635 -2.9393 0.5937 3.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0046 -78.9322 -93.7961 -2.1019 8.7654 2.8149

JOB |

Energies

Energy Value Units
SCF Done: -653.365425859 Eh
Zero-point correction 0.235888 Eh
Thermal correction to Energy 0.249780 Eh
Thermal correction to Enthalpy 0.250724 Eh
Thermal correction to Gibbs Free Energy 0.194220 Eh
Sum of electronic and zero-point Energies -653.129537 Eh
Sum of electronic and thermal Energies -653.115646 Eh
Sum of electronic and thermal Enthalpies -653.114702 Eh
Sum of electronic and thermal Free Energies -653.171206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5012 -2.8037 -0.8572 3.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6082 -78.5500 -94.3649 0.6391 8.7984 -1.0682

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