GENERAL INFO

Title: 000174247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.966600527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 1.2958 -2.9476 3.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6813 -85.5407 -93.3680 -0.0168 4.1253 -0.6872

JOB |

Energies

Energy Value Units
SCF Done: -582.966580480 Eh
Zero-point correction 0.314328 Eh
Thermal correction to Energy 0.332181 Eh
Thermal correction to Enthalpy 0.333125 Eh
Thermal correction to Gibbs Free Energy 0.268097 Eh
Sum of electronic and zero-point Energies -582.652252 Eh
Sum of electronic and thermal Energies -582.634399 Eh
Sum of electronic and thermal Enthalpies -582.633455 Eh
Sum of electronic and thermal Free Energies -582.698483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1019 1.2040 -2.9864 3.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6912 -85.6420 -93.3475 0.1901 3.9276 -0.8602

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