GENERAL INFO

Title: 000188017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118126
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: -770.719946630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2697 -0.2634 0.0009 1.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8629 -101.5890 -125.3401 -1.0674 0.0062 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -770.719977838 Eh
Zero-point correction 0.292135 Eh
Thermal correction to Energy 0.307763 Eh
Thermal correction to Enthalpy 0.308707 Eh
Thermal correction to Gibbs Free Energy 0.249945 Eh
Sum of electronic and zero-point Energies -770.427843 Eh
Sum of electronic and thermal Energies -770.412215 Eh
Sum of electronic and thermal Enthalpies -770.411271 Eh
Sum of electronic and thermal Free Energies -770.470033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2724 0.2504 0.0009 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1256 -101.6169 -125.3407 -0.9510 -0.0059 -0.0020

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