GENERAL INFO

Title: 000251241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.867581104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 0.8685 -1.4552 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9231 -108.0294 -110.3232 -0.6163 2.0973 3.8987

JOB |

Energies

Energy Value Units
SCF Done: -737.867474828 Eh
Zero-point correction 0.403425 Eh
Thermal correction to Energy 0.422461 Eh
Thermal correction to Enthalpy 0.423406 Eh
Thermal correction to Gibbs Free Energy 0.354091 Eh
Sum of electronic and zero-point Energies -737.464050 Eh
Sum of electronic and thermal Energies -737.445013 Eh
Sum of electronic and thermal Enthalpies -737.444069 Eh
Sum of electronic and thermal Free Energies -737.513384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1987 -1.6888 0.1568 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9875 -113.0777 -105.4315 -2.0987 -0.3147 1.5867

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