GENERAL INFO

Title: 000160349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12
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: -844.438346016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4302 0.0920 0.0000 1.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9174 -106.0152 -135.2041 1.5201 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -844.438340972 Eh
Zero-point correction 0.262041 Eh
Thermal correction to Energy 0.275922 Eh
Thermal correction to Enthalpy 0.276866 Eh
Thermal correction to Gibbs Free Energy 0.222123 Eh
Sum of electronic and zero-point Energies -844.176300 Eh
Sum of electronic and thermal Energies -844.162419 Eh
Sum of electronic and thermal Enthalpies -844.161475 Eh
Sum of electronic and thermal Free Energies -844.216218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4298 -0.0978 0.0000 1.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0082 -106.0027 -135.2039 -1.5203 0.0001 0.0000

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