GENERAL INFO

Title: 000078621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52974
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: -768.727689435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3764 -88.4323 -108.0163 0.0000 0.0020 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -768.727689434 Eh
Zero-point correction 0.270941 Eh
Thermal correction to Energy 0.289064 Eh
Thermal correction to Enthalpy 0.290008 Eh
Thermal correction to Gibbs Free Energy 0.224262 Eh
Sum of electronic and zero-point Energies -768.456748 Eh
Sum of electronic and thermal Energies -768.438626 Eh
Sum of electronic and thermal Enthalpies -768.437681 Eh
Sum of electronic and thermal Free Energies -768.503427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0012 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3764 -88.4323 -108.0163 -0.0001 -0.0020 0.0002

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