GENERAL INFO

Title: 000094178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
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: -616.278331776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6409 -1.1814 -0.5725 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7728 -80.8454 -95.1081 -2.6414 -5.5844 -4.2903

JOB |

Energies

Energy Value Units
SCF Done: -616.278329992 Eh
Zero-point correction 0.237809 Eh
Thermal correction to Energy 0.250760 Eh
Thermal correction to Enthalpy 0.251705 Eh
Thermal correction to Gibbs Free Energy 0.196588 Eh
Sum of electronic and zero-point Energies -616.040521 Eh
Sum of electronic and thermal Energies -616.027570 Eh
Sum of electronic and thermal Enthalpies -616.026625 Eh
Sum of electronic and thermal Free Energies -616.081742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6321 1.1773 -0.6048 2.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6846 -80.6995 -95.3062 -2.5006 5.3938 4.1095

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