GENERAL INFO

Title: 000096679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.912853888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8192 -0.5717 -0.5086 2.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8188 -102.1999 -101.0978 -9.3368 7.4807 2.5893

JOB |

Energies

Energy Value Units
SCF Done: -769.912845124 Eh
Zero-point correction 0.297115 Eh
Thermal correction to Energy 0.314269 Eh
Thermal correction to Enthalpy 0.315213 Eh
Thermal correction to Gibbs Free Energy 0.250477 Eh
Sum of electronic and zero-point Energies -769.615730 Eh
Sum of electronic and thermal Energies -769.598576 Eh
Sum of electronic and thermal Enthalpies -769.597632 Eh
Sum of electronic and thermal Free Energies -769.662368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7538 -0.7864 0.5771 2.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0359 -100.9961 -101.5532 8.0088 8.0490 -2.1662

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