GENERAL INFO

Title: 000015288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12560
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: -349.864227695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4719 0.8396 -1.6227 1.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9802 -48.6542 -53.2811 -1.5429 1.4190 1.5075

JOB |

Energies

Energy Value Units
SCF Done: -349.864222429 Eh
Zero-point correction 0.193185 Eh
Thermal correction to Energy 0.203635 Eh
Thermal correction to Enthalpy 0.204579 Eh
Thermal correction to Gibbs Free Energy 0.158271 Eh
Sum of electronic and zero-point Energies -349.671037 Eh
Sum of electronic and thermal Energies -349.660588 Eh
Sum of electronic and thermal Enthalpies -349.659644 Eh
Sum of electronic and thermal Free Energies -349.705951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4661 -1.6866 -0.7061 1.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0506 -52.0152 -49.8872 -1.9942 0.0024 -2.5149

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