GENERAL INFO

Title: 000090447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57380
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: -768.743611806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6369 -0.1463 1.7942 1.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0355 -101.2416 -104.3305 4.1679 -4.5171 5.4022

JOB |

Energies

Energy Value Units
SCF Done: -768.743555565 Eh
Zero-point correction 0.274965 Eh
Thermal correction to Energy 0.291591 Eh
Thermal correction to Enthalpy 0.292535 Eh
Thermal correction to Gibbs Free Energy 0.227087 Eh
Sum of electronic and zero-point Energies -768.468591 Eh
Sum of electronic and thermal Energies -768.451965 Eh
Sum of electronic and thermal Enthalpies -768.451021 Eh
Sum of electronic and thermal Free Energies -768.516468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6763 0.1823 -1.7764 1.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1655 -101.9414 -104.2823 -3.5448 3.9585 5.7022

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