GENERAL INFO

Title: 000013849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2
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: -739.064380568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4832 1.4871 -0.2012 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3293 -115.4777 -106.3819 9.6515 -1.3879 1.2422

JOB |

Energies

Energy Value Units
SCF Done: -739.064391405 Eh
Zero-point correction 0.422723 Eh
Thermal correction to Energy 0.445206 Eh
Thermal correction to Enthalpy 0.446150 Eh
Thermal correction to Gibbs Free Energy 0.366396 Eh
Sum of electronic and zero-point Energies -738.641668 Eh
Sum of electronic and thermal Energies -738.619185 Eh
Sum of electronic and thermal Enthalpies -738.618241 Eh
Sum of electronic and thermal Free Energies -738.697995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4782 -1.5016 0.0453 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3660 -115.7295 -106.2170 -9.8916 0.3554 0.1935

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