GENERAL INFO

Title: 000009117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8291
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: -844.481295342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0439 0.0000 0.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3871 -105.4644 -134.9466 0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -844.481295343 Eh
Zero-point correction 0.262774 Eh
Thermal correction to Energy 0.276484 Eh
Thermal correction to Enthalpy 0.277428 Eh
Thermal correction to Gibbs Free Energy 0.223232 Eh
Sum of electronic and zero-point Energies -844.218521 Eh
Sum of electronic and thermal Energies -844.204811 Eh
Sum of electronic and thermal Enthalpies -844.203867 Eh
Sum of electronic and thermal Free Energies -844.258063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0439 0.0000 0.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3871 -105.4651 -134.9466 0.0000 -0.0002 -0.0001

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