GENERAL INFO

Title: 000123448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91340
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: -770.696739648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3179 0.0888 -0.0001 0.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7719 -100.8212 -125.3485 -1.6730 0.0047 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -770.696745935 Eh
Zero-point correction 0.292939 Eh
Thermal correction to Energy 0.307481 Eh
Thermal correction to Enthalpy 0.308425 Eh
Thermal correction to Gibbs Free Energy 0.252167 Eh
Sum of electronic and zero-point Energies -770.403807 Eh
Sum of electronic and thermal Energies -770.389265 Eh
Sum of electronic and thermal Enthalpies -770.388321 Eh
Sum of electronic and thermal Free Energies -770.444579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 0.0926 -0.0001 0.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7611 -100.8684 -125.3484 -1.6768 0.0048 -0.0081

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