GENERAL INFO

Title: 000049724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20
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: -773.077031449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0576 0.1670 0.1313 1.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2917 -106.0179 -123.8974 -1.0850 1.2053 -0.9622

JOB |

Energies

Energy Value Units
SCF Done: -773.077035167 Eh
Zero-point correction 0.337778 Eh
Thermal correction to Energy 0.354328 Eh
Thermal correction to Enthalpy 0.355272 Eh
Thermal correction to Gibbs Free Energy 0.294778 Eh
Sum of electronic and zero-point Energies -772.739257 Eh
Sum of electronic and thermal Energies -772.722707 Eh
Sum of electronic and thermal Enthalpies -772.721763 Eh
Sum of electronic and thermal Free Energies -772.782257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0583 -0.1441 0.1509 1.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3744 -106.1027 -123.9168 -1.0406 -0.8972 1.1108

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