GENERAL INFO

Title: 000099526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 4
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: -1194.95811475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0914 3.3696 -0.3857 6.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9096 -158.9067 -157.8341 10.7574 -24.8033 -2.3134

JOB |

Energies

Energy Value Units
SCF Done: -1194.95790897 Eh
Zero-point correction 0.505174 Eh
Thermal correction to Energy 0.530460 Eh
Thermal correction to Enthalpy 0.531404 Eh
Thermal correction to Gibbs Free Energy 0.451823 Eh
Sum of electronic and zero-point Energies -1194.452735 Eh
Sum of electronic and thermal Energies -1194.427449 Eh
Sum of electronic and thermal Enthalpies -1194.426505 Eh
Sum of electronic and thermal Free Energies -1194.506086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0093 -3.4663 0.5699 6.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2738 -160.3043 -157.0622 -11.9233 24.6183 -1.7094

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