GENERAL INFO

Title: 000162581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101297
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: -1194.94662686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2267 3.6113 -0.4117 7.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2478 -166.4141 -161.9976 -17.2607 15.4165 8.4333

JOB |

Energies

Energy Value Units
SCF Done: -1194.94675303 Eh
Zero-point correction 0.503755 Eh
Thermal correction to Energy 0.529950 Eh
Thermal correction to Enthalpy 0.530894 Eh
Thermal correction to Gibbs Free Energy 0.447467 Eh
Sum of electronic and zero-point Energies -1194.442998 Eh
Sum of electronic and thermal Energies -1194.416803 Eh
Sum of electronic and thermal Enthalpies -1194.415859 Eh
Sum of electronic and thermal Free Energies -1194.499287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2577 -3.5374 0.5709 7.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6874 -170.3431 -157.9349 -21.0934 -10.2449 -6.0595

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