GENERAL INFO

Title: 000022924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16
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: -618.452327419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0790 0.5143 0.1645 0.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7934 -93.1524 -90.0220 -0.4121 3.3566 0.0615

JOB |

Energies

Energy Value Units
SCF Done: -618.452304353 Eh
Zero-point correction 0.268625 Eh
Thermal correction to Energy 0.281852 Eh
Thermal correction to Enthalpy 0.282796 Eh
Thermal correction to Gibbs Free Energy 0.227985 Eh
Sum of electronic and zero-point Energies -618.183679 Eh
Sum of electronic and thermal Energies -618.170452 Eh
Sum of electronic and thermal Enthalpies -618.169508 Eh
Sum of electronic and thermal Free Energies -618.224320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0675 0.5413 0.0052 0.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4791 -92.8838 -90.6710 -0.6864 3.2915 -0.9096

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