GENERAL INFO

Title: 000156994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
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: -769.496247733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3514 -0.3995 0.0597 1.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6998 -100.1831 -123.2900 0.3688 -0.2470 -0.6367

JOB |

Energies

Energy Value Units
SCF Done: -769.496250497 Eh
Zero-point correction 0.271563 Eh
Thermal correction to Energy 0.285490 Eh
Thermal correction to Enthalpy 0.286434 Eh
Thermal correction to Gibbs Free Energy 0.231354 Eh
Sum of electronic and zero-point Energies -769.224688 Eh
Sum of electronic and thermal Energies -769.210760 Eh
Sum of electronic and thermal Enthalpies -769.209816 Eh
Sum of electronic and thermal Free Energies -769.264897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3568 0.3811 0.0577 1.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8690 -100.1836 -123.2967 0.3013 0.2503 0.5009

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