GENERAL INFO

Title: 000123030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1074.05183012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5436 -133.2254 -170.2000 0.0103 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1074.05185101 Eh
Zero-point correction 0.322536 Eh
Thermal correction to Energy 0.339624 Eh
Thermal correction to Enthalpy 0.340568 Eh
Thermal correction to Gibbs Free Energy 0.279092 Eh
Sum of electronic and zero-point Energies -1073.729315 Eh
Sum of electronic and thermal Energies -1073.712227 Eh
Sum of electronic and thermal Enthalpies -1073.711283 Eh
Sum of electronic and thermal Free Energies -1073.772759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5426 -133.2250 -170.2004 -0.0074 0.0000 -0.0001

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