GENERAL INFO

Title: 000029771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.148291899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 2.8707 0.0614 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7379 -88.6815 -81.4338 -6.1052 -0.1257 -0.1994

JOB |

Energies

Energy Value Units
SCF Done: -546.148295416 Eh
Zero-point correction 0.333649 Eh
Thermal correction to Energy 0.351323 Eh
Thermal correction to Enthalpy 0.352267 Eh
Thermal correction to Gibbs Free Energy 0.285244 Eh
Sum of electronic and zero-point Energies -545.814646 Eh
Sum of electronic and thermal Energies -545.796973 Eh
Sum of electronic and thermal Enthalpies -545.796029 Eh
Sum of electronic and thermal Free Energies -545.863051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 -2.8711 0.0024 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7730 -88.6567 -81.4286 -6.2160 -0.0020 0.0110

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