GENERAL INFO

Title: 000134580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1119.82479109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 -0.1055 3.7693 4.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9833 -152.0417 -161.2802 -6.3934 -6.1018 5.1016

JOB |

Energies

Energy Value Units
SCF Done: -1119.82480171 Eh
Zero-point correction 0.497797 Eh
Thermal correction to Energy 0.523840 Eh
Thermal correction to Enthalpy 0.524784 Eh
Thermal correction to Gibbs Free Energy 0.441910 Eh
Sum of electronic and zero-point Energies -1119.327005 Eh
Sum of electronic and thermal Energies -1119.300962 Eh
Sum of electronic and thermal Enthalpies -1119.300017 Eh
Sum of electronic and thermal Free Energies -1119.382892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6590 0.3364 -3.7646 4.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0807 -152.3382 -160.6619 5.8669 6.2512 5.4086

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