GENERAL INFO

Title: 000279472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.184005869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2449 -1.3429 -0.2323 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8175 -63.3742 -59.9200 -3.6314 0.7071 0.5017

JOB |

Energies

Energy Value Units
SCF Done: -427.183957247 Eh
Zero-point correction 0.229785 Eh
Thermal correction to Energy 0.240867 Eh
Thermal correction to Enthalpy 0.241811 Eh
Thermal correction to Gibbs Free Energy 0.193841 Eh
Sum of electronic and zero-point Energies -426.954172 Eh
Sum of electronic and thermal Energies -426.943091 Eh
Sum of electronic and thermal Enthalpies -426.942147 Eh
Sum of electronic and thermal Free Energies -426.990116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2236 1.3792 -0.0774 1.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6349 -63.3422 -60.0774 -3.5101 -1.0646 -0.8560

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