GENERAL INFO

Title: 000274272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18
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: -771.853578775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8585 0.0276 0.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3824 -101.7847 -124.4180 0.0002 0.0004 -3.1030

JOB |

Energies

Energy Value Units
SCF Done: -771.853568446 Eh
Zero-point correction 0.313814 Eh
Thermal correction to Energy 0.329991 Eh
Thermal correction to Enthalpy 0.330935 Eh
Thermal correction to Gibbs Free Energy 0.269122 Eh
Sum of electronic and zero-point Energies -771.539754 Eh
Sum of electronic and thermal Energies -771.523577 Eh
Sum of electronic and thermal Enthalpies -771.522633 Eh
Sum of electronic and thermal Free Energies -771.584446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8589 -0.0074 0.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3829 -101.7163 -124.5513 0.0000 0.0000 -2.5900

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