GENERAL INFO

Title: 000140472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.395173984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9719 2.4447 1.2168 2.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0498 -66.7658 -64.5060 -0.1467 0.3754 -2.9253

JOB |

Energies

Energy Value Units
SCF Done: -428.395163426 Eh
Zero-point correction 0.249501 Eh
Thermal correction to Energy 0.262698 Eh
Thermal correction to Enthalpy 0.263642 Eh
Thermal correction to Gibbs Free Energy 0.209819 Eh
Sum of electronic and zero-point Energies -428.145663 Eh
Sum of electronic and thermal Energies -428.132466 Eh
Sum of electronic and thermal Enthalpies -428.131522 Eh
Sum of electronic and thermal Free Energies -428.185344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9298 2.4036 1.3265 2.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0204 -66.4208 -64.9214 -0.0275 0.3912 -3.1264

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