GENERAL INFO

Title: 000043151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29470
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: -770.702531791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 0.2903 0.0161 0.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8828 -102.2308 -124.1515 -0.7170 -1.8198 -0.1303

JOB |

Energies

Energy Value Units
SCF Done: -770.702482866 Eh
Zero-point correction 0.293067 Eh
Thermal correction to Energy 0.308308 Eh
Thermal correction to Enthalpy 0.309252 Eh
Thermal correction to Gibbs Free Energy 0.251204 Eh
Sum of electronic and zero-point Energies -770.409416 Eh
Sum of electronic and thermal Energies -770.394175 Eh
Sum of electronic and thermal Enthalpies -770.393230 Eh
Sum of electronic and thermal Free Energies -770.451279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6012 -0.2574 0.0189 0.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9362 -102.3240 -124.1227 -0.5531 1.9740 0.3399

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