GENERAL INFO

Title: 000093199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59467
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: -581.765591606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3446 -3.2239 -0.0269 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4984 -92.7255 -84.4835 -9.4255 -1.9791 -5.7581

JOB |

Energies

Energy Value Units
SCF Done: -581.765628975 Eh
Zero-point correction 0.295156 Eh
Thermal correction to Energy 0.310983 Eh
Thermal correction to Enthalpy 0.311927 Eh
Thermal correction to Gibbs Free Energy 0.250102 Eh
Sum of electronic and zero-point Energies -581.470473 Eh
Sum of electronic and thermal Energies -581.454646 Eh
Sum of electronic and thermal Enthalpies -581.453702 Eh
Sum of electronic and thermal Free Energies -581.515527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4387 1.2434 -2.9633 3.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9939 -81.5243 -95.3153 -1.9612 9.7417 -1.1865

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