GENERAL INFO

Title: 000102957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.102595745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6246 -2.1416 0.2301 2.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4763 -59.7874 -55.3606 8.0665 -0.0429 1.1859

JOB |

Energies

Energy Value Units
SCF Done: -389.102601209 Eh
Zero-point correction 0.222696 Eh
Thermal correction to Energy 0.234190 Eh
Thermal correction to Enthalpy 0.235134 Eh
Thermal correction to Gibbs Free Energy 0.184733 Eh
Sum of electronic and zero-point Energies -388.879905 Eh
Sum of electronic and thermal Energies -388.868412 Eh
Sum of electronic and thermal Enthalpies -388.867467 Eh
Sum of electronic and thermal Free Energies -388.917868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6014 2.1661 0.1493 2.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5143 -60.1409 -55.2711 8.2648 -0.2327 -1.0650

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