GENERAL INFO

Title: 000144796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79792
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: -349.870833926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9471 -0.3165 0.4444 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7816 -49.8635 -49.8663 2.7579 -1.5122 0.8537

JOB |

Energies

Energy Value Units
SCF Done: -349.870820374 Eh
Zero-point correction 0.193876 Eh
Thermal correction to Energy 0.204529 Eh
Thermal correction to Enthalpy 0.205474 Eh
Thermal correction to Gibbs Free Energy 0.157886 Eh
Sum of electronic and zero-point Energies -349.676944 Eh
Sum of electronic and thermal Energies -349.666291 Eh
Sum of electronic and thermal Enthalpies -349.665347 Eh
Sum of electronic and thermal Free Energies -349.712934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9508 0.0788 -0.5276 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6424 -49.1960 -50.5840 -1.6392 2.7290 0.3405

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