GENERAL INFO

Title: 000024329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17862
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: -1157.88673489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 1.3843 -1.2643 1.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6260 -161.0377 -163.5999 13.6497 4.6598 2.3263

JOB |

Energies

Energy Value Units
SCF Done: -1157.88665563 Eh
Zero-point correction 0.503642 Eh
Thermal correction to Energy 0.530313 Eh
Thermal correction to Enthalpy 0.531257 Eh
Thermal correction to Gibbs Free Energy 0.446366 Eh
Sum of electronic and zero-point Energies -1157.383013 Eh
Sum of electronic and thermal Energies -1157.356342 Eh
Sum of electronic and thermal Enthalpies -1157.355398 Eh
Sum of electronic and thermal Free Energies -1157.440289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1921 1.5029 -1.1175 1.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2894 -160.8192 -163.0564 13.2069 5.8902 2.7389

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