GENERAL INFO

Title: 000144613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20
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: -925.183519436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7326 -0.0003 -0.0002 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1793 -158.7603 -123.2313 -0.0060 0.0000 -0.7459

JOB |

Energies

Energy Value Units
SCF Done: -925.183474377 Eh
Zero-point correction 0.358836 Eh
Thermal correction to Energy 0.377153 Eh
Thermal correction to Enthalpy 0.378097 Eh
Thermal correction to Gibbs Free Energy 0.314191 Eh
Sum of electronic and zero-point Energies -924.824639 Eh
Sum of electronic and thermal Energies -924.806322 Eh
Sum of electronic and thermal Enthalpies -924.805377 Eh
Sum of electronic and thermal Free Energies -924.869284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7341 0.0000 -0.0002 1.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2131 -158.3474 -123.6509 0.0007 0.0001 -3.8993

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