GENERAL INFO

Title: 000143810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77667
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: -387.893508628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -0.5619 0.3735 0.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6731 -56.3525 -57.9296 0.8537 0.7500 -2.1245

JOB |

Energies

Energy Value Units
SCF Done: -387.893493312 Eh
Zero-point correction 0.198273 Eh
Thermal correction to Energy 0.209548 Eh
Thermal correction to Enthalpy 0.210492 Eh
Thermal correction to Gibbs Free Energy 0.160574 Eh
Sum of electronic and zero-point Energies -387.695221 Eh
Sum of electronic and thermal Energies -387.683945 Eh
Sum of electronic and thermal Enthalpies -387.683001 Eh
Sum of electronic and thermal Free Energies -387.732919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.6410 -0.2115 0.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5856 -55.3615 -58.9952 -0.5028 -0.6818 -1.4070

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