GENERAL INFO

Title: 000143180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -813.000578231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 -4.3434 0.0327 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0454 -122.4505 -108.7787 -7.0316 0.3707 0.2440

JOB |

Energies

Energy Value Units
SCF Done: -813.000576791 Eh
Zero-point correction 0.402788 Eh
Thermal correction to Energy 0.426458 Eh
Thermal correction to Enthalpy 0.427402 Eh
Thermal correction to Gibbs Free Energy 0.343631 Eh
Sum of electronic and zero-point Energies -812.597789 Eh
Sum of electronic and thermal Energies -812.574119 Eh
Sum of electronic and thermal Enthalpies -812.573174 Eh
Sum of electronic and thermal Free Energies -812.656946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2226 -4.3436 0.0122 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0234 -122.5503 -108.7747 7.3708 0.3049 -0.0962

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