GENERAL INFO

Title: 000009111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8296
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: -921.774842349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0339 0.0058 -0.0001 0.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4972 -116.0214 -148.3169 0.1235 0.0003 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -921.774841920 Eh
Zero-point correction 0.296848 Eh
Thermal correction to Energy 0.312549 Eh
Thermal correction to Enthalpy 0.313493 Eh
Thermal correction to Gibbs Free Energy 0.254305 Eh
Sum of electronic and zero-point Energies -921.477994 Eh
Sum of electronic and thermal Energies -921.462293 Eh
Sum of electronic and thermal Enthalpies -921.461349 Eh
Sum of electronic and thermal Free Energies -921.520537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0339 -0.0058 0.0001 0.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4982 -116.0216 -148.3169 -0.1227 -0.0003 -0.0016

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