GENERAL INFO

Title: 000229384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141627
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: -659.372516204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9202 -0.8643 -1.3322 1.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2493 -94.3113 -96.2699 -0.2294 -1.3812 -3.5767

JOB |

Energies

Energy Value Units
SCF Done: -659.372535658 Eh
Zero-point correction 0.347444 Eh
Thermal correction to Energy 0.363981 Eh
Thermal correction to Enthalpy 0.364925 Eh
Thermal correction to Gibbs Free Energy 0.301938 Eh
Sum of electronic and zero-point Energies -659.025092 Eh
Sum of electronic and thermal Energies -659.008555 Eh
Sum of electronic and thermal Enthalpies -659.007611 Eh
Sum of electronic and thermal Free Energies -659.070598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8988 1.1272 1.1357 1.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0996 -95.4488 -95.1262 -0.0336 1.3215 -3.7126

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