GENERAL INFO

Title: 000011991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -351.083020294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6267 -1.1415 -1.5628 2.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6656 -54.7498 -51.2012 -1.0289 -2.4608 -3.5681

JOB |

Energies

Energy Value Units
SCF Done: -351.082975526 Eh
Zero-point correction 0.217283 Eh
Thermal correction to Energy 0.228215 Eh
Thermal correction to Enthalpy 0.229159 Eh
Thermal correction to Gibbs Free Energy 0.181608 Eh
Sum of electronic and zero-point Energies -350.865692 Eh
Sum of electronic and thermal Energies -350.854761 Eh
Sum of electronic and thermal Enthalpies -350.853816 Eh
Sum of electronic and thermal Free Energies -350.901368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 -1.0463 1.6346 2.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6198 -54.2989 -51.6906 0.8414 -2.4939 3.7840

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