GENERAL INFO

Title: 000294551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186149
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: -426.214079077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 1.8360 0.4399 1.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6908 -53.9773 -60.7116 2.6407 2.8087 -1.8865

JOB |

Energies

Energy Value Units
SCF Done: -426.214012504 Eh
Zero-point correction 0.221264 Eh
Thermal correction to Energy 0.233384 Eh
Thermal correction to Enthalpy 0.234328 Eh
Thermal correction to Gibbs Free Energy 0.182371 Eh
Sum of electronic and zero-point Energies -425.992748 Eh
Sum of electronic and thermal Energies -425.980629 Eh
Sum of electronic and thermal Enthalpies -425.979684 Eh
Sum of electronic and thermal Free Energies -426.031642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -1.7395 -0.7336 1.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7979 -53.6826 -60.9684 -2.1203 -3.4436 -0.6966

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