GENERAL INFO

Title: 000162423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101367
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: -659.365342262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 -0.0095 -1.9179 2.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6248 -91.2235 -99.6364 3.8671 5.8860 -1.5585

JOB |

Energies

Energy Value Units
SCF Done: -659.365234651 Eh
Zero-point correction 0.346299 Eh
Thermal correction to Energy 0.362760 Eh
Thermal correction to Enthalpy 0.363704 Eh
Thermal correction to Gibbs Free Energy 0.303017 Eh
Sum of electronic and zero-point Energies -659.018935 Eh
Sum of electronic and thermal Energies -659.002475 Eh
Sum of electronic and thermal Enthalpies -659.001530 Eh
Sum of electronic and thermal Free Energies -659.062218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9037 -0.1474 -1.9033 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9220 -92.2349 -99.5593 3.7822 5.8541 -2.3077

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