GENERAL INFO

Title: 000153580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -807.542276945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2906 0.2761 -0.0213 2.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1375 -103.1135 -130.3180 0.6543 -0.2227 -0.8262

JOB |

Energies

Energy Value Units
SCF Done: -807.542278313 Eh
Zero-point correction 0.276867 Eh
Thermal correction to Energy 0.291571 Eh
Thermal correction to Enthalpy 0.292516 Eh
Thermal correction to Gibbs Free Energy 0.236050 Eh
Sum of electronic and zero-point Energies -807.265412 Eh
Sum of electronic and thermal Energies -807.250707 Eh
Sum of electronic and thermal Enthalpies -807.249763 Eh
Sum of electronic and thermal Free Energies -807.306228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2901 0.2806 -0.0016 2.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3525 -103.1086 -130.3444 0.5607 0.0001 -0.0001

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