GENERAL INFO

Title: 000001413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/918
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: -1005.58955556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 -0.5012 -0.5119 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9174 -140.0339 -138.3716 3.9023 -12.1467 3.5004

JOB |

Energies

Energy Value Units
SCF Done: -1005.58951874 Eh
Zero-point correction 0.472499 Eh
Thermal correction to Energy 0.501152 Eh
Thermal correction to Enthalpy 0.502096 Eh
Thermal correction to Gibbs Free Energy 0.406621 Eh
Sum of electronic and zero-point Energies -1005.117020 Eh
Sum of electronic and thermal Energies -1005.088367 Eh
Sum of electronic and thermal Enthalpies -1005.087422 Eh
Sum of electronic and thermal Free Energies -1005.182898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3408 0.7366 0.5236 3.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1072 -140.1950 -136.0525 -6.0132 10.5051 1.1430

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