GENERAL INFO

Title: 000136363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69683
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: -349.893233249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8807 2.8478 -0.4685 3.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8707 -55.5941 -49.9216 2.4215 -0.8547 0.8517

JOB |

Energies

Energy Value Units
SCF Done: -349.893233832 Eh
Zero-point correction 0.193368 Eh
Thermal correction to Energy 0.203994 Eh
Thermal correction to Enthalpy 0.204938 Eh
Thermal correction to Gibbs Free Energy 0.157818 Eh
Sum of electronic and zero-point Energies -349.699866 Eh
Sum of electronic and thermal Energies -349.689240 Eh
Sum of electronic and thermal Enthalpies -349.688296 Eh
Sum of electronic and thermal Free Energies -349.735416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8358 -2.8977 0.1079 3.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8082 -55.9356 -49.8243 2.5087 0.3309 0.4023

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