GENERAL INFO

Title: 000287663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.603312399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4344 2.8220 -0.8485 3.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8939 -99.2777 -94.1004 -3.6271 4.3177 -1.0499

JOB |

Energies

Energy Value Units
SCF Done: -692.603161633 Eh
Zero-point correction 0.265468 Eh
Thermal correction to Energy 0.279096 Eh
Thermal correction to Enthalpy 0.280041 Eh
Thermal correction to Gibbs Free Energy 0.224149 Eh
Sum of electronic and zero-point Energies -692.337693 Eh
Sum of electronic and thermal Energies -692.324065 Eh
Sum of electronic and thermal Enthalpies -692.323121 Eh
Sum of electronic and thermal Free Energies -692.379013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3993 -2.9211 0.5676 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4547 -99.4231 -94.1747 3.4746 -4.1294 -1.5212

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