GENERAL INFO

Title: 000000014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 5
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: -1155.94620344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3189 0.4438 -4.7066 4.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1487 -164.3581 -161.0976 6.5623 7.9467 2.1259

JOB |

Energies

Energy Value Units
SCF Done: -1155.94617782 Eh
Zero-point correction 0.484529 Eh
Thermal correction to Energy 0.513711 Eh
Thermal correction to Enthalpy 0.514655 Eh
Thermal correction to Gibbs Free Energy 0.419782 Eh
Sum of electronic and zero-point Energies -1155.461648 Eh
Sum of electronic and thermal Energies -1155.432467 Eh
Sum of electronic and thermal Enthalpies -1155.431522 Eh
Sum of electronic and thermal Free Energies -1155.526396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6166 -0.9717 -4.5964 4.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6403 -161.8992 -160.7643 11.3169 -7.7650 -2.8515

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