GENERAL INFO

Title: 000136665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69414
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: -428.386921283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0402 -2.2377 1.5811 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9967 -67.1645 -64.4298 4.7156 -3.2203 2.3263

JOB |

Energies

Energy Value Units
SCF Done: -428.386886521 Eh
Zero-point correction 0.248765 Eh
Thermal correction to Energy 0.261613 Eh
Thermal correction to Enthalpy 0.262557 Eh
Thermal correction to Gibbs Free Energy 0.211991 Eh
Sum of electronic and zero-point Energies -428.138121 Eh
Sum of electronic and thermal Energies -428.125274 Eh
Sum of electronic and thermal Enthalpies -428.124330 Eh
Sum of electronic and thermal Free Energies -428.174896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9380 1.9470 -1.9800 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6245 -66.4383 -65.7687 -4.0617 3.9636 2.9552

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