GENERAL INFO

Title: 000019315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.919769950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0711 3.0401 -0.1493 3.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7375 -60.0758 -54.3678 8.9140 -0.0757 -1.3209

JOB |

Energies

Energy Value Units
SCF Done: -387.919759536 Eh
Zero-point correction 0.198340 Eh
Thermal correction to Energy 0.209161 Eh
Thermal correction to Enthalpy 0.210105 Eh
Thermal correction to Gibbs Free Energy 0.160461 Eh
Sum of electronic and zero-point Energies -387.721420 Eh
Sum of electronic and thermal Energies -387.710598 Eh
Sum of electronic and thermal Enthalpies -387.709654 Eh
Sum of electronic and thermal Free Energies -387.759299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1077 -3.0414 -0.0894 3.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5334 -60.3485 -54.4213 8.8081 -0.0614 1.3683

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