GENERAL INFO

Title: 000043657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28158
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: -659.336882757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9725 -0.9155 -1.5783 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7941 -88.4568 -98.2512 -5.5755 -4.7247 -2.7417

JOB |

Energies

Energy Value Units
SCF Done: -659.336865603 Eh
Zero-point correction 0.343693 Eh
Thermal correction to Energy 0.361855 Eh
Thermal correction to Enthalpy 0.362800 Eh
Thermal correction to Gibbs Free Energy 0.295517 Eh
Sum of electronic and zero-point Energies -658.993172 Eh
Sum of electronic and thermal Energies -658.975010 Eh
Sum of electronic and thermal Enthalpies -658.974066 Eh
Sum of electronic and thermal Free Energies -659.041348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0457 0.7544 -1.6167 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9088 -87.2521 -98.5013 -4.6819 5.2590 1.8728

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