GENERAL INFO

Title: 000011702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7005
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: -351.086748288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2360 1.3835 -0.2189 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8046 -55.2937 -50.9249 -1.6296 2.0697 1.1650

JOB |

Energies

Energy Value Units
SCF Done: -351.086752580 Eh
Zero-point correction 0.216686 Eh
Thermal correction to Energy 0.227673 Eh
Thermal correction to Enthalpy 0.228617 Eh
Thermal correction to Gibbs Free Energy 0.181257 Eh
Sum of electronic and zero-point Energies -350.870067 Eh
Sum of electronic and thermal Energies -350.859080 Eh
Sum of electronic and thermal Enthalpies -350.858136 Eh
Sum of electronic and thermal Free Energies -350.905495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1945 1.4222 -0.2010 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7295 -55.4623 -50.8864 -1.5745 2.0021 1.1594

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