GENERAL INFO

Title: 000029654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -429.587950500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 -0.1611 -0.5420 2.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1036 -65.2241 -65.8051 3.5239 2.0583 0.1056

JOB |

Energies

Energy Value Units
SCF Done: -429.587960157 Eh
Zero-point correction 0.272341 Eh
Thermal correction to Energy 0.285839 Eh
Thermal correction to Enthalpy 0.286783 Eh
Thermal correction to Gibbs Free Energy 0.233405 Eh
Sum of electronic and zero-point Energies -429.315619 Eh
Sum of electronic and thermal Energies -429.302121 Eh
Sum of electronic and thermal Enthalpies -429.301177 Eh
Sum of electronic and thermal Free Energies -429.354555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9337 -0.1888 0.5296 2.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0555 -65.3640 -65.7558 -3.4938 2.1138 -0.1068

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