GENERAL INFO

Title: 000183512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 3
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: -1157.88810313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3121 0.9153 -1.7919 2.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7913 -165.5818 -153.1789 4.4265 4.2842 0.3496

JOB |

Energies

Energy Value Units
SCF Done: -1157.88816981 Eh
Zero-point correction 0.500618 Eh
Thermal correction to Energy 0.529355 Eh
Thermal correction to Enthalpy 0.530299 Eh
Thermal correction to Gibbs Free Energy 0.435070 Eh
Sum of electronic and zero-point Energies -1157.387552 Eh
Sum of electronic and thermal Energies -1157.358815 Eh
Sum of electronic and thermal Enthalpies -1157.357871 Eh
Sum of electronic and thermal Free Energies -1157.453100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 -0.4481 -1.8383 2.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5482 -160.1759 -159.4026 7.3774 0.2719 4.5743

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