GENERAL INFO

Title: 000067470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -845.630222763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 0.0641 0.0001 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9281 -107.2022 -137.4359 0.2155 0.0006 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -845.630221397 Eh
Zero-point correction 0.283379 Eh
Thermal correction to Energy 0.298390 Eh
Thermal correction to Enthalpy 0.299334 Eh
Thermal correction to Gibbs Free Energy 0.241465 Eh
Sum of electronic and zero-point Energies -845.346843 Eh
Sum of electronic and thermal Energies -845.331832 Eh
Sum of electronic and thermal Enthalpies -845.330888 Eh
Sum of electronic and thermal Free Energies -845.388757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 -0.0641 0.0001 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9283 -107.2031 -137.4359 0.2161 -0.0006 0.0013

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