GENERAL INFO

Title: 000102184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1081.73131847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2089 0.6663 -1.4818 1.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8843 -148.8560 -155.3221 -20.6721 -3.5086 6.6167

JOB |

Energies

Energy Value Units
SCF Done: -1081.73127374 Eh
Zero-point correction 0.491912 Eh
Thermal correction to Energy 0.516847 Eh
Thermal correction to Enthalpy 0.517791 Eh
Thermal correction to Gibbs Free Energy 0.439195 Eh
Sum of electronic and zero-point Energies -1081.239362 Eh
Sum of electronic and thermal Energies -1081.214427 Eh
Sum of electronic and thermal Enthalpies -1081.213483 Eh
Sum of electronic and thermal Free Energies -1081.292079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2086 0.7926 -1.4181 1.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7060 -149.1182 -154.0608 -20.0836 -4.9375 7.2285

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