GENERAL INFO

Title: 000221133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O
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: -389.151936048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8101 -0.0081 1.2268 2.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6045 -57.1000 -57.7796 -0.0201 4.2164 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -389.151947335 Eh
Zero-point correction 0.224564 Eh
Thermal correction to Energy 0.234663 Eh
Thermal correction to Enthalpy 0.235608 Eh
Thermal correction to Gibbs Free Energy 0.190590 Eh
Sum of electronic and zero-point Energies -388.927384 Eh
Sum of electronic and thermal Energies -388.917284 Eh
Sum of electronic and thermal Enthalpies -388.916340 Eh
Sum of electronic and thermal Free Energies -388.961358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7977 -0.0023 -1.2448 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5466 -57.0999 -57.8415 -0.0002 4.2466 -0.0047

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