GENERAL INFO

Title: 000139818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74164
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: -925.270090221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8633 -123.1508 -146.9831 -0.0005 13.5829 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -925.269935627 Eh
Zero-point correction 0.361758 Eh
Thermal correction to Energy 0.379355 Eh
Thermal correction to Enthalpy 0.380299 Eh
Thermal correction to Gibbs Free Energy 0.317826 Eh
Sum of electronic and zero-point Energies -924.908177 Eh
Sum of electronic and thermal Energies -924.890581 Eh
Sum of electronic and thermal Enthalpies -924.889637 Eh
Sum of electronic and thermal Free Energies -924.952110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3300 -123.1521 -148.5250 0.0000 12.7245 0.0000

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