GENERAL INFO

Title: 000296374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.345060274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4217 -0.0766 -1.1790 1.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4647 -57.3692 -56.4398 4.0061 -5.7817 -2.0823

JOB |

Energies

Energy Value Units
SCF Done: -406.345074764 Eh
Zero-point correction 0.234415 Eh
Thermal correction to Energy 0.246549 Eh
Thermal correction to Enthalpy 0.247493 Eh
Thermal correction to Gibbs Free Energy 0.195884 Eh
Sum of electronic and zero-point Energies -406.110660 Eh
Sum of electronic and thermal Energies -406.098526 Eh
Sum of electronic and thermal Enthalpies -406.097582 Eh
Sum of electronic and thermal Free Energies -406.149190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4526 0.0390 1.1426 1.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5810 -57.3767 -56.0284 -4.1748 5.2187 -2.1574

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