GENERAL INFO

Title: 000077961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.930899011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5323 1.8855 -0.6729 3.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2145 -54.4383 -55.0414 4.9410 -1.9590 0.2683

JOB |

Energies

Energy Value Units
SCF Done: -387.930855494 Eh
Zero-point correction 0.203779 Eh
Thermal correction to Energy 0.212940 Eh
Thermal correction to Enthalpy 0.213884 Eh
Thermal correction to Gibbs Free Energy 0.169388 Eh
Sum of electronic and zero-point Energies -387.727077 Eh
Sum of electronic and thermal Energies -387.717916 Eh
Sum of electronic and thermal Enthalpies -387.716971 Eh
Sum of electronic and thermal Free Energies -387.761468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4341 1.9387 0.8592 3.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7604 -54.8187 -55.2971 -5.2929 -2.6814 -0.5785

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