GENERAL INFO

Title: 000095619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.128575359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1821 -0.2899 -1.2704 1.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8815 -88.4955 -96.3473 -0.5943 0.7317 -0.5853

JOB |

Energies

Energy Value Units
SCF Done: -658.128573971 Eh
Zero-point correction 0.318646 Eh
Thermal correction to Energy 0.337607 Eh
Thermal correction to Enthalpy 0.338552 Eh
Thermal correction to Gibbs Free Energy 0.270884 Eh
Sum of electronic and zero-point Energies -657.809928 Eh
Sum of electronic and thermal Energies -657.790967 Eh
Sum of electronic and thermal Enthalpies -657.790022 Eh
Sum of electronic and thermal Free Energies -657.857690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 -0.1385 -1.2865 1.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9462 -88.9062 -95.6893 -0.7910 -1.1451 -1.6161

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