GENERAL INFO

Title: 000009122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -921.774732462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2187 -115.2807 -148.2453 0.0003 0.0002 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -921.774732462 Eh
Zero-point correction 0.297261 Eh
Thermal correction to Energy 0.313067 Eh
Thermal correction to Enthalpy 0.314011 Eh
Thermal correction to Gibbs Free Energy 0.254286 Eh
Sum of electronic and zero-point Energies -921.477472 Eh
Sum of electronic and thermal Energies -921.461666 Eh
Sum of electronic and thermal Enthalpies -921.460722 Eh
Sum of electronic and thermal Free Energies -921.520447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2187 -115.2807 -148.2453 -0.0002 -0.0002 0.0020

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