GENERAL INFO

Title: 000143222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75830
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: -925.276973329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0698 -155.1905 -124.8598 -0.0282 0.0001 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -925.276973323 Eh
Zero-point correction 0.361521 Eh
Thermal correction to Energy 0.378266 Eh
Thermal correction to Enthalpy 0.379210 Eh
Thermal correction to Gibbs Free Energy 0.319622 Eh
Sum of electronic and zero-point Energies -924.915452 Eh
Sum of electronic and thermal Energies -924.898707 Eh
Sum of electronic and thermal Enthalpies -924.897763 Eh
Sum of electronic and thermal Free Energies -924.957352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0698 -124.8597 -155.1905 0.0000 0.0166 0.0027

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