GENERAL INFO

Title: 000009407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6089
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: -770.690769040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 0.6088 0.0687 0.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2305 -102.2073 -123.0471 0.2751 -0.8594 -0.8533

JOB |

Energies

Energy Value Units
SCF Done: -770.690759634 Eh
Zero-point correction 0.291989 Eh
Thermal correction to Energy 0.307259 Eh
Thermal correction to Enthalpy 0.308203 Eh
Thermal correction to Gibbs Free Energy 0.250851 Eh
Sum of electronic and zero-point Energies -770.398771 Eh
Sum of electronic and thermal Energies -770.383501 Eh
Sum of electronic and thermal Enthalpies -770.382557 Eh
Sum of electronic and thermal Free Energies -770.439909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 -0.6076 0.0756 0.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2120 -102.3198 -123.0764 0.2871 0.6565 0.6308

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