GENERAL INFO

Title: 000078182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -467.641817654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9070 0.3689 1.1930 2.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1099 -71.0030 -67.4042 -1.6628 -7.7351 -0.1246

JOB |

Energies

Energy Value Units
SCF Done: -467.641818722 Eh
Zero-point correction 0.282688 Eh
Thermal correction to Energy 0.295281 Eh
Thermal correction to Enthalpy 0.296226 Eh
Thermal correction to Gibbs Free Energy 0.243220 Eh
Sum of electronic and zero-point Energies -467.359130 Eh
Sum of electronic and thermal Energies -467.346537 Eh
Sum of electronic and thermal Enthalpies -467.345593 Eh
Sum of electronic and thermal Free Energies -467.398599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9082 0.3311 1.2022 2.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8559 -70.9789 -67.4514 -1.3727 -7.7292 -0.1394

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