GENERAL INFO

Title: 000087013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -730.655985820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.6175 -0.1833 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1800 -94.0993 -106.8905 -0.0016 -0.0028 0.6399

JOB |

Energies

Energy Value Units
SCF Done: -730.655989956 Eh
Zero-point correction 0.267374 Eh
Thermal correction to Energy 0.283864 Eh
Thermal correction to Enthalpy 0.284808 Eh
Thermal correction to Gibbs Free Energy 0.220562 Eh
Sum of electronic and zero-point Energies -730.388616 Eh
Sum of electronic and thermal Energies -730.372126 Eh
Sum of electronic and thermal Enthalpies -730.371182 Eh
Sum of electronic and thermal Free Energies -730.435427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6238 0.0137 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1792 -94.5302 -106.9192 0.0001 0.0034 -0.1313

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