GENERAL INFO

Title: 000011524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -349.896741069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0824 1.3740 -0.7933 1.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6961 -49.6594 -50.4000 5.2349 -3.0950 -0.3755

JOB |

Energies

Energy Value Units
SCF Done: -349.896740100 Eh
Zero-point correction 0.197890 Eh
Thermal correction to Energy 0.206481 Eh
Thermal correction to Enthalpy 0.207425 Eh
Thermal correction to Gibbs Free Energy 0.165452 Eh
Sum of electronic and zero-point Energies -349.698851 Eh
Sum of electronic and thermal Energies -349.690259 Eh
Sum of electronic and thermal Enthalpies -349.689315 Eh
Sum of electronic and thermal Free Energies -349.731289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0693 1.3872 0.7879 1.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6089 -49.7787 -50.4220 -5.3118 -3.0931 0.3203

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