GENERAL INFO

Title: 000243742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147460
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: -771.864591036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5185 0.1241 0.0704 0.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6641 -111.8742 -110.8826 -0.5779 0.1112 0.2498

JOB |

Energies

Energy Value Units
SCF Done: -771.864507721 Eh
Zero-point correction 0.312472 Eh
Thermal correction to Energy 0.328788 Eh
Thermal correction to Enthalpy 0.329732 Eh
Thermal correction to Gibbs Free Energy 0.266251 Eh
Sum of electronic and zero-point Energies -771.552036 Eh
Sum of electronic and thermal Energies -771.535720 Eh
Sum of electronic and thermal Enthalpies -771.534775 Eh
Sum of electronic and thermal Free Energies -771.598257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5351 0.0395 0.0374 0.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6315 -111.9155 -110.9260 -0.0219 0.1869 0.3623

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