GENERAL INFO

Title: 000010399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7625
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: -349.885088550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9765 -0.3373 0.9695 2.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7883 -50.4903 -47.8679 1.1086 -3.5894 -0.1809

JOB |

Energies

Energy Value Units
SCF Done: -349.885075737 Eh
Zero-point correction 0.199099 Eh
Thermal correction to Energy 0.207495 Eh
Thermal correction to Enthalpy 0.208439 Eh
Thermal correction to Gibbs Free Energy 0.166682 Eh
Sum of electronic and zero-point Energies -349.685976 Eh
Sum of electronic and thermal Energies -349.677581 Eh
Sum of electronic and thermal Enthalpies -349.676637 Eh
Sum of electronic and thermal Free Energies -349.718394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9611 0.3634 -0.9912 2.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6507 -50.5096 -47.9908 -1.2096 3.7400 -0.1441

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