GENERAL INFO

Title: 000044392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28769
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: -807.586241653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2953 0.3560 0.0003 0.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1750 -102.9195 -130.1851 -1.3545 -0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -807.586223203 Eh
Zero-point correction 0.278384 Eh
Thermal correction to Energy 0.292786 Eh
Thermal correction to Enthalpy 0.293730 Eh
Thermal correction to Gibbs Free Energy 0.236529 Eh
Sum of electronic and zero-point Energies -807.307839 Eh
Sum of electronic and thermal Energies -807.293438 Eh
Sum of electronic and thermal Enthalpies -807.292493 Eh
Sum of electronic and thermal Free Energies -807.349694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3033 -0.3492 0.0003 0.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1378 -103.0121 -130.1847 -1.3326 0.0009 0.0002

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