GENERAL INFO

Title: 000077302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.221908582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8452 1.3447 1.5020 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3902 -61.9457 -55.4566 -6.3895 -4.9792 2.3055

JOB |

Energies

Energy Value Units
SCF Done: -426.221907153 Eh
Zero-point correction 0.222036 Eh
Thermal correction to Energy 0.233955 Eh
Thermal correction to Enthalpy 0.234900 Eh
Thermal correction to Gibbs Free Energy 0.183402 Eh
Sum of electronic and zero-point Energies -425.999871 Eh
Sum of electronic and thermal Energies -425.987952 Eh
Sum of electronic and thermal Enthalpies -425.987008 Eh
Sum of electronic and thermal Free Energies -426.038505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8315 1.3766 1.4989 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2797 -61.8633 -55.7133 -6.4864 -5.0588 2.3300

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