GENERAL INFO

Title: 000227379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O
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: -663.869767540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 -1.7913 0.6549 1.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4387 -102.2059 -100.4611 -9.7509 4.0654 3.8482

JOB |

Energies

Energy Value Units
SCF Done: -663.869766220 Eh
Zero-point correction 0.416016 Eh
Thermal correction to Energy 0.437730 Eh
Thermal correction to Enthalpy 0.438674 Eh
Thermal correction to Gibbs Free Energy 0.362582 Eh
Sum of electronic and zero-point Energies -663.453750 Eh
Sum of electronic and thermal Energies -663.432037 Eh
Sum of electronic and thermal Enthalpies -663.431092 Eh
Sum of electronic and thermal Free Energies -663.507185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2231 -1.8250 -0.5563 1.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4088 -102.7864 -100.0181 10.1909 3.5395 -3.7114

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