GENERAL INFO

Title: 000001429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -889.092901783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6758 -1.7155 -3.5869 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9419 -128.1378 -125.4991 -10.8489 11.3917 -4.3567

JOB |

Energies

Energy Value Units
SCF Done: -889.092913777 Eh
Zero-point correction 0.413066 Eh
Thermal correction to Energy 0.437113 Eh
Thermal correction to Enthalpy 0.438057 Eh
Thermal correction to Gibbs Free Energy 0.354007 Eh
Sum of electronic and zero-point Energies -888.679847 Eh
Sum of electronic and thermal Energies -888.655801 Eh
Sum of electronic and thermal Enthalpies -888.654857 Eh
Sum of electronic and thermal Free Energies -888.738907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6850 -2.3155 -3.2246 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8681 -129.7029 -124.2622 -8.5597 13.4131 -3.4212

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