GENERAL INFO

Title: 000089222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58213
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: -429.583445472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1385 1.7160 -0.6470 1.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4681 -70.9591 -61.7135 -0.8874 0.6711 0.4221

JOB |

Energies

Energy Value Units
SCF Done: -429.583423949 Eh
Zero-point correction 0.273329 Eh
Thermal correction to Energy 0.286929 Eh
Thermal correction to Enthalpy 0.287873 Eh
Thermal correction to Gibbs Free Energy 0.233482 Eh
Sum of electronic and zero-point Energies -429.310095 Eh
Sum of electronic and thermal Energies -429.296495 Eh
Sum of electronic and thermal Enthalpies -429.295550 Eh
Sum of electronic and thermal Free Energies -429.349942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1337 1.6853 -0.7241 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4571 -70.9378 -61.8091 -0.8450 0.7417 0.8807

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