GENERAL INFO

Title: 000069055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42787
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: -770.697594293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5793 -0.6667 -0.0023 0.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9070 -100.7025 -125.3651 2.3278 -0.0020 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -770.697577518 Eh
Zero-point correction 0.292456 Eh
Thermal correction to Energy 0.307338 Eh
Thermal correction to Enthalpy 0.308282 Eh
Thermal correction to Gibbs Free Energy 0.249422 Eh
Sum of electronic and zero-point Energies -770.405121 Eh
Sum of electronic and thermal Energies -770.390240 Eh
Sum of electronic and thermal Enthalpies -770.389296 Eh
Sum of electronic and thermal Free Energies -770.448156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6030 0.6453 -0.0023 0.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8173 -100.9484 -125.3646 2.2158 0.0017 -0.0117

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