GENERAL INFO

Title: 000009137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8271
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: -921.768518373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 0.0538 -0.0002 0.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8019 -116.1378 -148.3823 -0.0542 -0.0008 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -921.768510661 Eh
Zero-point correction 0.296529 Eh
Thermal correction to Energy 0.312181 Eh
Thermal correction to Enthalpy 0.313125 Eh
Thermal correction to Gibbs Free Energy 0.254226 Eh
Sum of electronic and zero-point Energies -921.471982 Eh
Sum of electronic and thermal Energies -921.456329 Eh
Sum of electronic and thermal Enthalpies -921.455385 Eh
Sum of electronic and thermal Free Energies -921.514284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -0.0538 0.0002 0.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8031 -116.1381 -148.3821 0.0587 0.0008 0.0007

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