GENERAL INFO

Title: 000015297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12551
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: -429.589631345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5622 -0.8509 0.5494 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9815 -67.5662 -65.4429 -0.8194 2.3090 0.6603

JOB |

Energies

Energy Value Units
SCF Done: -429.589636365 Eh
Zero-point correction 0.271929 Eh
Thermal correction to Energy 0.285662 Eh
Thermal correction to Enthalpy 0.286606 Eh
Thermal correction to Gibbs Free Energy 0.232272 Eh
Sum of electronic and zero-point Energies -429.317708 Eh
Sum of electronic and thermal Energies -429.303974 Eh
Sum of electronic and thermal Enthalpies -429.303030 Eh
Sum of electronic and thermal Free Energies -429.357364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5595 0.8515 -0.5563 1.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9989 -67.5381 -65.4697 0.7624 -2.3428 0.6923

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