GENERAL INFO

Title: 000016654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 4
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: -1081.87136901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 -0.7814 -0.0081 0.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4702 -137.7218 -140.5266 -0.2086 -1.1330 -0.2335

JOB |

Energies

Energy Value Units
SCF Done: -1081.87136583 Eh
Zero-point correction 0.495892 Eh
Thermal correction to Energy 0.525881 Eh
Thermal correction to Enthalpy 0.526825 Eh
Thermal correction to Gibbs Free Energy 0.434225 Eh
Sum of electronic and zero-point Energies -1081.375474 Eh
Sum of electronic and thermal Energies -1081.345485 Eh
Sum of electronic and thermal Enthalpies -1081.344540 Eh
Sum of electronic and thermal Free Energies -1081.437141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 -0.7813 -0.0308 0.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3953 -137.8331 -140.6160 -0.1394 -1.1676 -0.1426

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