GENERAL INFO

Title: 000180390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 O 2
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: -1083.91804642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -0.4480 0.3788 0.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1575 -161.3273 -154.9119 1.1972 1.5634 -6.5847

JOB |

Energies

Energy Value Units
SCF Done: -1083.91793379 Eh
Zero-point correction 0.518528 Eh
Thermal correction to Energy 0.546122 Eh
Thermal correction to Enthalpy 0.547066 Eh
Thermal correction to Gibbs Free Energy 0.457963 Eh
Sum of electronic and zero-point Energies -1083.399406 Eh
Sum of electronic and thermal Energies -1083.371811 Eh
Sum of electronic and thermal Enthalpies -1083.370867 Eh
Sum of electronic and thermal Free Energies -1083.459971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 0.5836 0.0269 0.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2384 -151.9073 -164.4603 0.8971 -1.5982 -3.9707

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