GENERAL INFO

Title: 000119235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89191
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: -770.706834505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3957 0.0465 -0.0002 0.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0524 -99.0306 -125.3047 0.8573 0.0014 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -770.706833083 Eh
Zero-point correction 0.293261 Eh
Thermal correction to Energy 0.307719 Eh
Thermal correction to Enthalpy 0.308663 Eh
Thermal correction to Gibbs Free Energy 0.252876 Eh
Sum of electronic and zero-point Energies -770.413572 Eh
Sum of electronic and thermal Energies -770.399114 Eh
Sum of electronic and thermal Enthalpies -770.398170 Eh
Sum of electronic and thermal Free Energies -770.453957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 -0.0423 0.0002 0.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0586 -99.0484 -125.3047 -0.8899 -0.0014 0.0001

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