GENERAL INFO

Title: 000236674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136214
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: -659.338618886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 -0.0864 1.6426 1.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7936 -94.7367 -94.0127 -3.0701 0.6971 1.2634

JOB |

Energies

Energy Value Units
SCF Done: -659.338546964 Eh
Zero-point correction 0.346791 Eh
Thermal correction to Energy 0.363236 Eh
Thermal correction to Enthalpy 0.364180 Eh
Thermal correction to Gibbs Free Energy 0.303791 Eh
Sum of electronic and zero-point Energies -658.991756 Eh
Sum of electronic and thermal Energies -658.975311 Eh
Sum of electronic and thermal Enthalpies -658.974367 Eh
Sum of electronic and thermal Free Energies -659.034756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9124 0.1488 -1.6434 1.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5252 -95.1060 -94.0416 2.7802 -0.7063 1.2619

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