GENERAL INFO

Title: 000228974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O
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: -662.706558380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3517 -1.6913 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1348 -104.6820 -104.0632 -0.0008 0.0018 -2.5592

JOB |

Energies

Energy Value Units
SCF Done: -662.706599239 Eh
Zero-point correction 0.395670 Eh
Thermal correction to Energy 0.414989 Eh
Thermal correction to Enthalpy 0.415933 Eh
Thermal correction to Gibbs Free Energy 0.350793 Eh
Sum of electronic and zero-point Energies -662.310929 Eh
Sum of electronic and thermal Energies -662.291610 Eh
Sum of electronic and thermal Enthalpies -662.290666 Eh
Sum of electronic and thermal Free Energies -662.355806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3213 -1.7328 2.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1343 -104.6866 -103.8596 -0.0009 -0.0016 2.4072

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