GENERAL INFO

Title: 000112134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88182
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: -581.794202568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4162 1.2826 2.4843 2.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2092 -83.9126 -91.0822 -4.7252 -8.5024 -2.4366

JOB |

Energies

Energy Value Units
SCF Done: -581.794219951 Eh
Zero-point correction 0.298397 Eh
Thermal correction to Energy 0.312436 Eh
Thermal correction to Enthalpy 0.313380 Eh
Thermal correction to Gibbs Free Energy 0.258420 Eh
Sum of electronic and zero-point Energies -581.495823 Eh
Sum of electronic and thermal Energies -581.481784 Eh
Sum of electronic and thermal Enthalpies -581.480840 Eh
Sum of electronic and thermal Free Energies -581.535800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4517 -1.2092 -2.5150 2.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4922 -83.7343 -91.0639 4.5427 8.7917 -2.1542

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