GENERAL INFO

Title: 000197054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18
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: -771.879662692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1513 0.3161 0.0191 1.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9585 -102.7563 -123.7908 -0.4205 -0.2918 -1.3085

JOB |

Energies

Energy Value Units
SCF Done: -771.879662322 Eh
Zero-point correction 0.313347 Eh
Thermal correction to Energy 0.329742 Eh
Thermal correction to Enthalpy 0.330687 Eh
Thermal correction to Gibbs Free Energy 0.270781 Eh
Sum of electronic and zero-point Energies -771.566316 Eh
Sum of electronic and thermal Energies -771.549920 Eh
Sum of electronic and thermal Enthalpies -771.548976 Eh
Sum of electronic and thermal Free Energies -771.608881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1549 0.3015 0.0314 1.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1536 -102.8247 -123.7762 -0.3267 -0.4985 -1.3525

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