GENERAL INFO

Title: 000016935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12067
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: -807.591286089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4033 -0.4130 -0.0004 0.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0930 -102.6760 -130.1458 1.0172 0.1059 -0.0976

JOB |

Energies

Energy Value Units
SCF Done: -807.591292433 Eh
Zero-point correction 0.278105 Eh
Thermal correction to Energy 0.292799 Eh
Thermal correction to Enthalpy 0.293743 Eh
Thermal correction to Gibbs Free Energy 0.236810 Eh
Sum of electronic and zero-point Energies -807.313188 Eh
Sum of electronic and thermal Energies -807.298493 Eh
Sum of electronic and thermal Enthalpies -807.297549 Eh
Sum of electronic and thermal Free Energies -807.354482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4113 0.4051 -0.0003 0.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0796 -102.7465 -130.1459 0.9956 0.0005 0.0025

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