GENERAL INFO

Title: 000136764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -653.292846716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8536 0.0426 1.4578 1.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8536 -87.6811 -88.7794 5.1304 3.3506 -3.7596

JOB |

Energies

Energy Value Units
SCF Done: -653.292832619 Eh
Zero-point correction 0.235314 Eh
Thermal correction to Energy 0.248601 Eh
Thermal correction to Enthalpy 0.249545 Eh
Thermal correction to Gibbs Free Energy 0.195565 Eh
Sum of electronic and zero-point Energies -653.057518 Eh
Sum of electronic and thermal Energies -653.044232 Eh
Sum of electronic and thermal Enthalpies -653.043287 Eh
Sum of electronic and thermal Free Energies -653.097267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8216 -0.0495 1.4760 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4994 -86.7535 -89.1995 5.9274 3.4300 -3.4821

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