GENERAL INFO

Title: 000227213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1232.29813536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6750 0.8352 1.2120 1.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4061 -163.3829 -146.4780 12.2952 2.5182 0.6212

JOB |

Energies

Energy Value Units
SCF Done: -1232.29814915 Eh
Zero-point correction 0.517064 Eh
Thermal correction to Energy 0.545861 Eh
Thermal correction to Enthalpy 0.546805 Eh
Thermal correction to Gibbs Free Energy 0.450876 Eh
Sum of electronic and zero-point Energies -1231.781085 Eh
Sum of electronic and thermal Energies -1231.752288 Eh
Sum of electronic and thermal Enthalpies -1231.751344 Eh
Sum of electronic and thermal Free Energies -1231.847273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4090 -1.3691 0.7617 1.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4140 -158.1949 -150.7794 13.9582 -1.5091 -3.1824

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