GENERAL INFO

Title: 000019428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15566
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: -769.459807812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5430 0.6698 0.0458 2.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1058 -100.9975 -123.3909 -2.1324 -0.3829 0.0868

JOB |

Energies

Energy Value Units
SCF Done: -769.459805609 Eh
Zero-point correction 0.270428 Eh
Thermal correction to Energy 0.284487 Eh
Thermal correction to Enthalpy 0.285431 Eh
Thermal correction to Gibbs Free Energy 0.230148 Eh
Sum of electronic and zero-point Energies -769.189378 Eh
Sum of electronic and thermal Energies -769.175318 Eh
Sum of electronic and thermal Enthalpies -769.174374 Eh
Sum of electronic and thermal Free Energies -769.229658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5536 -0.6282 0.0476 2.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3897 -101.1175 -123.3828 -1.8681 0.5026 0.2824

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