GENERAL INFO

Title: 000029116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22593
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: -428.370365210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2973 0.2562 -0.9624 1.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5964 -65.4631 -63.3747 -2.6873 0.0744 0.4709

JOB |

Energies

Energy Value Units
SCF Done: -428.370408024 Eh
Zero-point correction 0.248601 Eh
Thermal correction to Energy 0.262076 Eh
Thermal correction to Enthalpy 0.263020 Eh
Thermal correction to Gibbs Free Energy 0.208431 Eh
Sum of electronic and zero-point Energies -428.121807 Eh
Sum of electronic and thermal Energies -428.108332 Eh
Sum of electronic and thermal Enthalpies -428.107388 Eh
Sum of electronic and thermal Free Energies -428.161977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3023 0.1545 -0.9767 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5705 -65.3133 -63.5375 -2.6833 0.3193 0.7330

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