GENERAL INFO

Title: 000075843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 2
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: -519.556921539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7400 0.6999 -1.9616 2.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6370 -68.1496 -71.8976 -0.6301 -1.7751 2.5334

JOB |

Energies

Energy Value Units
SCF Done: -519.556942174 Eh
Zero-point correction 0.242388 Eh
Thermal correction to Energy 0.256685 Eh
Thermal correction to Enthalpy 0.257629 Eh
Thermal correction to Gibbs Free Energy 0.199479 Eh
Sum of electronic and zero-point Energies -519.314554 Eh
Sum of electronic and thermal Energies -519.300257 Eh
Sum of electronic and thermal Enthalpies -519.299313 Eh
Sum of electronic and thermal Free Energies -519.357463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8714 1.2702 1.5852 2.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7371 -69.8215 -70.3605 -1.5098 -2.1503 -2.9448

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