GENERAL INFO

Title: 000017049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -424.965536836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4486 -3.3346 0.6022 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8015 -57.9929 -55.6057 -7.1463 4.4935 1.7881

JOB |

Energies

Energy Value Units
SCF Done: -424.965526285 Eh
Zero-point correction 0.198759 Eh
Thermal correction to Energy 0.209961 Eh
Thermal correction to Enthalpy 0.210905 Eh
Thermal correction to Gibbs Free Energy 0.160335 Eh
Sum of electronic and zero-point Energies -424.766767 Eh
Sum of electronic and thermal Energies -424.755566 Eh
Sum of electronic and thermal Enthalpies -424.754621 Eh
Sum of electronic and thermal Free Energies -424.805191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4368 3.2928 0.8067 3.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7917 -57.8315 -55.9643 -7.2230 -4.9689 -2.0766

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