GENERAL INFO

Title: 000169653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24
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: -927.553395727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5263 -142.5263 -132.8033 -0.0002 0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -927.553304220 Eh
Zero-point correction 0.399374 Eh
Thermal correction to Energy 0.419804 Eh
Thermal correction to Enthalpy 0.420748 Eh
Thermal correction to Gibbs Free Energy 0.350803 Eh
Sum of electronic and zero-point Energies -927.153930 Eh
Sum of electronic and thermal Energies -927.133501 Eh
Sum of electronic and thermal Enthalpies -927.132556 Eh
Sum of electronic and thermal Free Energies -927.202501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5291 -142.5287 -132.7989 -0.0001 -0.0007 0.0007

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