GENERAL INFO

Title: 000040264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25733
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: -770.706737984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2084 0.7144 0.0006 0.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6948 -100.1915 -125.3014 1.2885 -0.0024 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -770.706737900 Eh
Zero-point correction 0.293165 Eh
Thermal correction to Energy 0.307654 Eh
Thermal correction to Enthalpy 0.308599 Eh
Thermal correction to Gibbs Free Energy 0.252654 Eh
Sum of electronic and zero-point Energies -770.413573 Eh
Sum of electronic and thermal Energies -770.399083 Eh
Sum of electronic and thermal Enthalpies -770.398139 Eh
Sum of electronic and thermal Free Energies -770.454083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2186 0.7114 -0.0006 0.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6741 -100.3305 -125.3015 -1.2526 -0.0023 -0.0022

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