GENERAL INFO

Title: 000009140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -845.628372972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 -0.0789 0.0384 0.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2010 -108.2969 -134.7019 -0.3957 -1.5333 2.5833

JOB |

Energies

Energy Value Units
SCF Done: -845.628363511 Eh
Zero-point correction 0.283770 Eh
Thermal correction to Energy 0.298801 Eh
Thermal correction to Enthalpy 0.299745 Eh
Thermal correction to Gibbs Free Energy 0.242006 Eh
Sum of electronic and zero-point Energies -845.344593 Eh
Sum of electronic and thermal Energies -845.329562 Eh
Sum of electronic and thermal Enthalpies -845.328618 Eh
Sum of electronic and thermal Free Energies -845.386357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0330 -0.0783 0.0387 0.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2010 -108.2585 -134.7393 -0.4251 -1.4046 2.4570

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