GENERAL INFO

Title: 000142077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.546195935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7148 -0.0004 0.0001 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2185 -105.1270 -119.1385 0.0029 -0.0018 2.9536

JOB |

Energies

Energy Value Units
SCF Done: -770.546194148 Eh
Zero-point correction 0.289338 Eh
Thermal correction to Energy 0.306084 Eh
Thermal correction to Enthalpy 0.307028 Eh
Thermal correction to Gibbs Free Energy 0.245339 Eh
Sum of electronic and zero-point Energies -770.256856 Eh
Sum of electronic and thermal Energies -770.240110 Eh
Sum of electronic and thermal Enthalpies -770.239166 Eh
Sum of electronic and thermal Free Energies -770.300856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7148 0.0000 0.0000 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5582 -105.1014 -119.1642 -0.0001 0.0001 2.8918

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