GENERAL INFO

Title: 000067468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41259
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: -807.576730428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 0.5312 0.0000 0.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7377 -102.8033 -130.2902 1.1451 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -807.576731689 Eh
Zero-point correction 0.277333 Eh
Thermal correction to Energy 0.291854 Eh
Thermal correction to Enthalpy 0.292798 Eh
Thermal correction to Gibbs Free Energy 0.236037 Eh
Sum of electronic and zero-point Energies -807.299399 Eh
Sum of electronic and thermal Energies -807.284878 Eh
Sum of electronic and thermal Enthalpies -807.283933 Eh
Sum of electronic and thermal Free Energies -807.340695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0344 0.5313 0.0000 0.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7300 -102.8188 -130.2902 -1.1478 -0.0003 0.0004

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