GENERAL INFO

Title: 000028045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -846.846552501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0630 -0.0001 0.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9788 -109.0837 -136.2616 2.8903 0.0847 -0.1043

JOB |

Energies

Energy Value Units
SCF Done: -846.846528232 Eh
Zero-point correction 0.305501 Eh
Thermal correction to Energy 0.321823 Eh
Thermal correction to Enthalpy 0.322767 Eh
Thermal correction to Gibbs Free Energy 0.262672 Eh
Sum of electronic and zero-point Energies -846.541027 Eh
Sum of electronic and thermal Energies -846.524705 Eh
Sum of electronic and thermal Enthalpies -846.523761 Eh
Sum of electronic and thermal Free Energies -846.583856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -0.0625 0.0002 0.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7105 -109.3498 -136.2626 2.8248 -0.0004 -0.0003

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