GENERAL INFO

Title: 000135046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 3
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: -1006.82142859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4292 2.1176 3.9035 5.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5425 -141.3594 -151.0599 -4.6217 2.4432 -3.3193

JOB |

Energies

Energy Value Units
SCF Done: -1006.82137121 Eh
Zero-point correction 0.506250 Eh
Thermal correction to Energy 0.529631 Eh
Thermal correction to Enthalpy 0.530575 Eh
Thermal correction to Gibbs Free Energy 0.456945 Eh
Sum of electronic and zero-point Energies -1006.315121 Eh
Sum of electronic and thermal Energies -1006.291740 Eh
Sum of electronic and thermal Enthalpies -1006.290796 Eh
Sum of electronic and thermal Free Energies -1006.364426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4134 -1.2356 4.2724 5.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4150 -140.4978 -151.8431 -4.9824 -1.1912 1.0540

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