GENERAL INFO

Title: 000184896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111974
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: -769.489735613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 0.7302 -0.1873 0.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2503 -99.1137 -123.2030 1.2491 -0.1174 0.8732

JOB |

Energies

Energy Value Units
SCF Done: -769.489733461 Eh
Zero-point correction 0.271347 Eh
Thermal correction to Energy 0.285138 Eh
Thermal correction to Enthalpy 0.286082 Eh
Thermal correction to Gibbs Free Energy 0.231336 Eh
Sum of electronic and zero-point Energies -769.218387 Eh
Sum of electronic and thermal Energies -769.204595 Eh
Sum of electronic and thermal Enthalpies -769.203651 Eh
Sum of electronic and thermal Free Energies -769.258397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6299 0.7287 0.1880 0.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2633 -99.1477 -123.2110 -1.2285 -0.0931 -0.8515

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