GENERAL INFO

Title: 000123218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91493
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: -773.096036941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8661 -113.8658 -113.8633 -0.0011 0.0018 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -773.095941840 Eh
Zero-point correction 0.352251 Eh
Thermal correction to Energy 0.360907 Eh
Thermal correction to Enthalpy 0.361851 Eh
Thermal correction to Gibbs Free Energy 0.318810 Eh
Sum of electronic and zero-point Energies -772.743691 Eh
Sum of electronic and thermal Energies -772.735035 Eh
Sum of electronic and thermal Enthalpies -772.734091 Eh
Sum of electronic and thermal Free Energies -772.777132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8666 -113.8693 -113.8623 -0.0003 -0.0032 -0.0016

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