GENERAL INFO

Title: 000193741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115813
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: -1081.96887123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3171 -2.2319 0.4086 2.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0359 -145.2510 -140.8196 7.1804 5.9283 -6.9133

JOB |

Energies

Energy Value Units
SCF Done: -1081.96877387 Eh
Zero-point correction 0.502468 Eh
Thermal correction to Energy 0.530483 Eh
Thermal correction to Enthalpy 0.531427 Eh
Thermal correction to Gibbs Free Energy 0.439251 Eh
Sum of electronic and zero-point Energies -1081.466305 Eh
Sum of electronic and thermal Energies -1081.438291 Eh
Sum of electronic and thermal Enthalpies -1081.437347 Eh
Sum of electronic and thermal Free Energies -1081.529522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4957 -2.2079 0.3630 2.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8311 -146.1912 -140.9780 9.3610 5.1971 -7.3692

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