GENERAL INFO

Title: 000154271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97799
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: -581.802167231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -0.0098 -1.9033 2.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8765 -81.1950 -91.7551 0.0076 -16.6161 0.0962

JOB |

Energies

Energy Value Units
SCF Done: -581.802173809 Eh
Zero-point correction 0.297779 Eh
Thermal correction to Energy 0.312489 Eh
Thermal correction to Enthalpy 0.313433 Eh
Thermal correction to Gibbs Free Energy 0.253808 Eh
Sum of electronic and zero-point Energies -581.504395 Eh
Sum of electronic and thermal Energies -581.489685 Eh
Sum of electronic and thermal Enthalpies -581.488741 Eh
Sum of electronic and thermal Free Energies -581.548366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7427 -0.1373 1.8986 2.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3532 -81.2296 -91.7396 1.0661 -15.9801 0.6113

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