GENERAL INFO

Title: 000142107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76631
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: -351.077312759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7676 -0.4339 1.0774 2.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5641 -52.8657 -50.0643 0.3718 -3.9455 -0.9459

JOB |

Energies

Energy Value Units
SCF Done: -351.077273187 Eh
Zero-point correction 0.216394 Eh
Thermal correction to Energy 0.227307 Eh
Thermal correction to Enthalpy 0.228251 Eh
Thermal correction to Gibbs Free Energy 0.181331 Eh
Sum of electronic and zero-point Energies -350.860879 Eh
Sum of electronic and thermal Energies -350.849966 Eh
Sum of electronic and thermal Enthalpies -350.849022 Eh
Sum of electronic and thermal Free Energies -350.895942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 -0.3924 -1.1167 2.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4897 -52.9498 -50.0662 -0.2323 -4.0841 0.7840

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