GENERAL INFO

Title: 000009106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8301
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: -921.772366870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1000 0.0000 0.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5976 -116.0060 -148.3183 0.0000 0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -921.772366870 Eh
Zero-point correction 0.296722 Eh
Thermal correction to Energy 0.312451 Eh
Thermal correction to Enthalpy 0.313395 Eh
Thermal correction to Gibbs Free Energy 0.254272 Eh
Sum of electronic and zero-point Energies -921.475645 Eh
Sum of electronic and thermal Energies -921.459916 Eh
Sum of electronic and thermal Enthalpies -921.458972 Eh
Sum of electronic and thermal Free Energies -921.518095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1000 0.0000 0.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5977 -116.0077 -148.3183 0.0001 0.0007 0.0010

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