GENERAL INFO

Title: 000135228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 1
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: -1006.40333234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6161 -0.4592 2.5843 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0965 -145.5574 -153.3010 -0.1195 6.0176 -0.2087

JOB |

Energies

Energy Value Units
SCF Done: -1006.40323444 Eh
Zero-point correction 0.473827 Eh
Thermal correction to Energy 0.497393 Eh
Thermal correction to Enthalpy 0.498337 Eh
Thermal correction to Gibbs Free Energy 0.419315 Eh
Sum of electronic and zero-point Energies -1005.929408 Eh
Sum of electronic and thermal Energies -1005.905841 Eh
Sum of electronic and thermal Enthalpies -1005.904897 Eh
Sum of electronic and thermal Free Energies -1005.983919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 -0.4134 -2.5978 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4339 -145.6500 -153.0640 -0.0530 6.0984 -0.6083

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