GENERAL INFO

Title: 000242158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.038557189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3604 -0.1826 0.2889 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9438 -110.5280 -105.5195 2.8093 1.2641 0.1357

JOB |

Energies

Energy Value Units
SCF Done: -739.038559280 Eh
Zero-point correction 0.422834 Eh
Thermal correction to Energy 0.444394 Eh
Thermal correction to Enthalpy 0.445339 Eh
Thermal correction to Gibbs Free Energy 0.371042 Eh
Sum of electronic and zero-point Energies -738.615726 Eh
Sum of electronic and thermal Energies -738.594165 Eh
Sum of electronic and thermal Enthalpies -738.593221 Eh
Sum of electronic and thermal Free Energies -738.667517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3621 -0.1592 0.2889 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8171 -110.5692 -105.5070 2.8208 1.1863 0.1526

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