GENERAL INFO

Title: 000155225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96206
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: -1005.61522991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4142 -2.2440 -2.6428 6.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2247 -148.8088 -141.6246 12.1929 5.8910 -5.5753

JOB |

Energies

Energy Value Units
SCF Done: -1005.61520508 Eh
Zero-point correction 0.473866 Eh
Thermal correction to Energy 0.501469 Eh
Thermal correction to Enthalpy 0.502413 Eh
Thermal correction to Gibbs Free Energy 0.409710 Eh
Sum of electronic and zero-point Energies -1005.141339 Eh
Sum of electronic and thermal Energies -1005.113736 Eh
Sum of electronic and thermal Enthalpies -1005.112792 Eh
Sum of electronic and thermal Free Energies -1005.205496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4103 2.4655 -2.4466 6.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1742 -149.5812 -140.7810 11.7020 -4.0117 4.8986

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