GENERAL INFO

Title: 000044371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16
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: -884.896643746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6064 0.3710 0.0013 0.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9565 -113.5676 -143.4460 -2.2817 -0.1127 -0.2396

JOB |

Energies

Energy Value Units
SCF Done: -884.896636446 Eh
Zero-point correction 0.310604 Eh
Thermal correction to Energy 0.327565 Eh
Thermal correction to Enthalpy 0.328510 Eh
Thermal correction to Gibbs Free Energy 0.265742 Eh
Sum of electronic and zero-point Energies -884.586032 Eh
Sum of electronic and thermal Energies -884.569071 Eh
Sum of electronic and thermal Enthalpies -884.568127 Eh
Sum of electronic and thermal Free Energies -884.630894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6127 -0.3605 0.0024 0.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9428 -113.6622 -143.4485 -2.1643 0.0127 -0.0032

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