GENERAL INFO

Title: 000254535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.372330472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 0.0974 -1.5808 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5472 -87.9285 -100.5578 -0.2803 1.7273 -0.6843

JOB |

Energies

Energy Value Units
SCF Done: -659.372435947 Eh
Zero-point correction 0.347362 Eh
Thermal correction to Energy 0.364525 Eh
Thermal correction to Enthalpy 0.365469 Eh
Thermal correction to Gibbs Free Energy 0.301564 Eh
Sum of electronic and zero-point Energies -659.025074 Eh
Sum of electronic and thermal Energies -659.007911 Eh
Sum of electronic and thermal Enthalpies -659.006967 Eh
Sum of electronic and thermal Free Energies -659.070872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1757 -0.2297 -1.5670 1.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5774 -87.8969 -100.5440 -0.4043 -1.8102 -0.3734

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