GENERAL INFO

Title: 000113423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87612
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: -659.345459527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 0.6683 1.8409 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0730 -91.0505 -98.3086 4.5044 0.7919 -3.9989

JOB |

Energies

Energy Value Units
SCF Done: -659.345388640 Eh
Zero-point correction 0.342255 Eh
Thermal correction to Energy 0.361867 Eh
Thermal correction to Enthalpy 0.362811 Eh
Thermal correction to Gibbs Free Energy 0.290871 Eh
Sum of electronic and zero-point Energies -659.003134 Eh
Sum of electronic and thermal Energies -658.983522 Eh
Sum of electronic and thermal Enthalpies -658.982577 Eh
Sum of electronic and thermal Free Energies -659.054518 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 -0.4314 -1.7677 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0841 -86.7480 -97.6542 -3.2931 -2.9987 -3.2007

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