GENERAL INFO

Title: 000242927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O2
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: -426.222568793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4440 -0.7775 -2.1456 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5239 -62.1970 -53.6897 3.0736 -2.8103 0.2014

JOB |

Energies

Energy Value Units
SCF Done: -426.222553818 Eh
Zero-point correction 0.220882 Eh
Thermal correction to Energy 0.233106 Eh
Thermal correction to Enthalpy 0.234050 Eh
Thermal correction to Gibbs Free Energy 0.182553 Eh
Sum of electronic and zero-point Energies -426.001672 Eh
Sum of electronic and thermal Energies -425.989448 Eh
Sum of electronic and thermal Enthalpies -425.988504 Eh
Sum of electronic and thermal Free Energies -426.040001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4236 -0.6938 -2.1874 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4758 -62.2140 -53.9383 3.1764 -2.8720 -0.0900

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