GENERAL INFO

Title: 000110664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.790722932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6517 -0.0453 0.4365 0.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6513 -84.4944 -88.1157 1.9361 -0.8942 0.2601

JOB |

Energies

Energy Value Units
SCF Done: -581.790695442 Eh
Zero-point correction 0.297045 Eh
Thermal correction to Energy 0.311489 Eh
Thermal correction to Enthalpy 0.312433 Eh
Thermal correction to Gibbs Free Energy 0.257889 Eh
Sum of electronic and zero-point Energies -581.493650 Eh
Sum of electronic and thermal Energies -581.479207 Eh
Sum of electronic and thermal Enthalpies -581.478263 Eh
Sum of electronic and thermal Free Energies -581.532806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6511 0.0412 0.4378 0.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7904 -84.4261 -88.1298 2.0177 0.8709 -0.3173

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