GENERAL INFO

Title: 000155963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1005.62209262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9042 -1.3450 -2.4017 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4877 -152.9872 -138.6157 10.7146 6.5946 2.9683

JOB |

Energies

Energy Value Units
SCF Done: -1005.62210220 Eh
Zero-point correction 0.474040 Eh
Thermal correction to Energy 0.502245 Eh
Thermal correction to Enthalpy 0.503190 Eh
Thermal correction to Gibbs Free Energy 0.409492 Eh
Sum of electronic and zero-point Energies -1005.148062 Eh
Sum of electronic and thermal Energies -1005.119857 Eh
Sum of electronic and thermal Enthalpies -1005.118913 Eh
Sum of electronic and thermal Free Energies -1005.212611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9221 1.4116 -2.3412 4.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3742 -152.5990 -138.6929 11.1090 -6.7205 -3.6187

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