GENERAL INFO

Title: 000244498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O2
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: -736.624806195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9669 -0.1139 -1.2956 2.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6165 -105.2229 -105.8274 -2.9984 0.6839 -1.9991

JOB |

Energies

Energy Value Units
SCF Done: -736.624786154 Eh
Zero-point correction 0.380176 Eh
Thermal correction to Energy 0.398636 Eh
Thermal correction to Enthalpy 0.399580 Eh
Thermal correction to Gibbs Free Energy 0.334404 Eh
Sum of electronic and zero-point Energies -736.244610 Eh
Sum of electronic and thermal Energies -736.226150 Eh
Sum of electronic and thermal Enthalpies -736.225206 Eh
Sum of electronic and thermal Free Energies -736.290382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9635 0.1241 -1.2999 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0201 -105.2584 -105.8417 -3.0182 -0.5468 2.0199

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