GENERAL INFO

Title: 000110637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88945
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: -387.921310404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1331 -1.3013 1.0283 2.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3727 -55.9605 -53.9040 -2.4164 3.4233 1.0339

JOB |

Energies

Energy Value Units
SCF Done: -387.921313426 Eh
Zero-point correction 0.202545 Eh
Thermal correction to Energy 0.212201 Eh
Thermal correction to Enthalpy 0.213145 Eh
Thermal correction to Gibbs Free Energy 0.168300 Eh
Sum of electronic and zero-point Energies -387.718768 Eh
Sum of electronic and thermal Energies -387.709113 Eh
Sum of electronic and thermal Enthalpies -387.708169 Eh
Sum of electronic and thermal Free Energies -387.753013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2010 1.2251 -1.0450 2.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3892 -55.8190 -54.0083 1.9535 -3.5107 0.9213

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