GENERAL INFO

Title: 000020828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -768.699235039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0086 0.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7928 -94.9853 -113.9602 21.3978 -0.0057 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -768.699236987 Eh
Zero-point correction 0.273707 Eh
Thermal correction to Energy 0.290592 Eh
Thermal correction to Enthalpy 0.291536 Eh
Thermal correction to Gibbs Free Energy 0.227355 Eh
Sum of electronic and zero-point Energies -768.425530 Eh
Sum of electronic and thermal Energies -768.408645 Eh
Sum of electronic and thermal Enthalpies -768.407701 Eh
Sum of electronic and thermal Free Energies -768.471882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0086 0.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3991 -95.3778 -113.9616 -21.1804 -0.0056 -0.0048

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