GENERAL INFO

Title: 000021574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14234
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: -428.376537988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3751 -2.3289 -0.5454 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0025 -67.4282 -63.0150 9.0914 1.3337 0.0638

JOB |

Energies

Energy Value Units
SCF Done: -428.376514856 Eh
Zero-point correction 0.248785 Eh
Thermal correction to Energy 0.261859 Eh
Thermal correction to Enthalpy 0.262803 Eh
Thermal correction to Gibbs Free Energy 0.209420 Eh
Sum of electronic and zero-point Energies -428.127730 Eh
Sum of electronic and thermal Energies -428.114656 Eh
Sum of electronic and thermal Enthalpies -428.113712 Eh
Sum of electronic and thermal Free Energies -428.167095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3088 2.2081 1.0735 3.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8814 -67.5788 -63.5542 -8.9403 -3.7507 -1.3149

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