GENERAL INFO

Title: 000017072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11985
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: -429.580047045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8953 -1.1944 -0.6777 2.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1580 -64.7675 -64.4500 -7.2899 -3.7202 1.3155

JOB |

Energies

Energy Value Units
SCF Done: -429.580097404 Eh
Zero-point correction 0.273516 Eh
Thermal correction to Energy 0.287268 Eh
Thermal correction to Enthalpy 0.288212 Eh
Thermal correction to Gibbs Free Energy 0.232081 Eh
Sum of electronic and zero-point Energies -429.306581 Eh
Sum of electronic and thermal Energies -429.292829 Eh
Sum of electronic and thermal Enthalpies -429.291885 Eh
Sum of electronic and thermal Free Energies -429.348017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8896 -1.3417 0.3280 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0398 -64.0719 -65.2111 8.0859 -1.6149 -1.1316

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