GENERAL INFO

Title: 000012729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.332650445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0812 -1.6255 0.0347 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3153 -100.8127 -91.1210 5.7346 1.4846 -1.9464

JOB |

Energies

Energy Value Units
SCF Done: -659.332535368 Eh
Zero-point correction 0.342602 Eh
Thermal correction to Energy 0.361421 Eh
Thermal correction to Enthalpy 0.362365 Eh
Thermal correction to Gibbs Free Energy 0.291032 Eh
Sum of electronic and zero-point Energies -658.989934 Eh
Sum of electronic and thermal Energies -658.971114 Eh
Sum of electronic and thermal Enthalpies -658.970170 Eh
Sum of electronic and thermal Free Energies -659.041504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0875 -1.6119 -0.1767 1.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4238 -101.1622 -90.8449 -5.6879 0.9999 0.9865

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