GENERAL INFO

Title: 000001427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/932
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: -1157.14135400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -0.1736 0.4778 0.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4527 -145.3731 -158.6781 -15.7062 1.5769 7.3741

JOB |

Energies

Energy Value Units
SCF Done: -1157.14126147 Eh
Zero-point correction 0.508028 Eh
Thermal correction to Energy 0.537090 Eh
Thermal correction to Enthalpy 0.538034 Eh
Thermal correction to Gibbs Free Energy 0.441186 Eh
Sum of electronic and zero-point Energies -1156.633234 Eh
Sum of electronic and thermal Energies -1156.604172 Eh
Sum of electronic and thermal Enthalpies -1156.603228 Eh
Sum of electronic and thermal Free Energies -1156.700076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2490 0.0801 0.4480 0.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7846 -132.2901 -157.4728 -4.5459 -4.5301 -4.0749

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