GENERAL INFO

Title: 000140606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.868435428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0472 0.6058 0.4712 1.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4173 -53.2749 -49.1860 2.6465 -0.0681 -2.0164

JOB |

Energies

Energy Value Units
SCF Done: -349.868433196 Eh
Zero-point correction 0.193473 Eh
Thermal correction to Energy 0.204016 Eh
Thermal correction to Enthalpy 0.204961 Eh
Thermal correction to Gibbs Free Energy 0.158455 Eh
Sum of electronic and zero-point Energies -349.674960 Eh
Sum of electronic and thermal Energies -349.664417 Eh
Sum of electronic and thermal Enthalpies -349.663473 Eh
Sum of electronic and thermal Free Energies -349.709979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0513 -0.5671 -0.5090 1.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4141 -53.0196 -49.3289 -2.6421 -0.0500 -2.1959

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