GENERAL INFO

Title: 000012943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1157.13477679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3115 0.2712 -0.5656 1.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4460 -180.6904 -152.9831 13.3007 -14.2910 4.4926

JOB |

Energies

Energy Value Units
SCF Done: -1157.13478080 Eh
Zero-point correction 0.506545 Eh
Thermal correction to Energy 0.536445 Eh
Thermal correction to Enthalpy 0.537390 Eh
Thermal correction to Gibbs Free Energy 0.440089 Eh
Sum of electronic and zero-point Energies -1156.628236 Eh
Sum of electronic and thermal Energies -1156.598335 Eh
Sum of electronic and thermal Enthalpies -1156.597391 Eh
Sum of electronic and thermal Free Energies -1156.694692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3344 -0.1820 0.5446 1.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3202 -181.8982 -153.6293 -10.3115 13.9504 5.9893

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