GENERAL INFO

Title: 000029775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22190
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: -429.583979602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3272 -1.2530 -0.0685 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2929 -67.9832 -65.5081 1.5881 -1.4196 -0.0272

JOB |

Energies

Energy Value Units
SCF Done: -429.583911423 Eh
Zero-point correction 0.272907 Eh
Thermal correction to Energy 0.286556 Eh
Thermal correction to Enthalpy 0.287500 Eh
Thermal correction to Gibbs Free Energy 0.232152 Eh
Sum of electronic and zero-point Energies -429.311005 Eh
Sum of electronic and thermal Energies -429.297355 Eh
Sum of electronic and thermal Enthalpies -429.296411 Eh
Sum of electronic and thermal Free Energies -429.351759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 -1.3525 -0.0077 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7130 -67.6615 -65.4304 -2.3212 -1.6947 0.1327

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