GENERAL INFO

Title: 000078484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53067
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: -351.067311728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 -1.6414 -0.0031 1.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9488 -53.7596 -51.7492 -4.8517 -0.0126 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -351.067311845 Eh
Zero-point correction 0.217454 Eh
Thermal correction to Energy 0.228616 Eh
Thermal correction to Enthalpy 0.229561 Eh
Thermal correction to Gibbs Free Energy 0.180061 Eh
Sum of electronic and zero-point Energies -350.849857 Eh
Sum of electronic and thermal Energies -350.838695 Eh
Sum of electronic and thermal Enthalpies -350.837751 Eh
Sum of electronic and thermal Free Energies -350.887251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0587 1.6408 0.0057 1.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8368 -53.9259 -51.7492 4.7937 0.0183 -0.0030

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