GENERAL INFO

Title: 000123424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91361
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: -351.076576207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 -1.3757 0.6922 1.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7746 -47.7360 -52.3615 3.3434 -2.1748 -1.5799

JOB |

Energies

Energy Value Units
SCF Done: -351.076579259 Eh
Zero-point correction 0.217495 Eh
Thermal correction to Energy 0.228539 Eh
Thermal correction to Enthalpy 0.229484 Eh
Thermal correction to Gibbs Free Energy 0.180494 Eh
Sum of electronic and zero-point Energies -350.859085 Eh
Sum of electronic and thermal Energies -350.848040 Eh
Sum of electronic and thermal Enthalpies -350.847096 Eh
Sum of electronic and thermal Free Energies -350.896085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8195 -1.3834 -0.6780 1.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8024 -47.7451 -52.3674 -3.4047 -2.1544 1.5487

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