GENERAL INFO

Title: 000109173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85528
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: -581.756284854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7641 1.4299 2.1896 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3110 -87.8964 -91.4027 -4.2051 -2.5621 -7.2168

JOB |

Energies

Energy Value Units
SCF Done: -581.756248763 Eh
Zero-point correction 0.293991 Eh
Thermal correction to Energy 0.309929 Eh
Thermal correction to Enthalpy 0.310873 Eh
Thermal correction to Gibbs Free Energy 0.251564 Eh
Sum of electronic and zero-point Energies -581.462257 Eh
Sum of electronic and thermal Energies -581.446320 Eh
Sum of electronic and thermal Enthalpies -581.445376 Eh
Sum of electronic and thermal Free Energies -581.504685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5943 -1.0466 -2.5126 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9393 -85.5440 -94.2248 3.2729 2.7072 -6.3585

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