GENERAL INFO

Title: 000079649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -558.811980052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3862 -1.5329 0.1987 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9503 -79.3936 -75.5038 -2.4001 -2.5523 -2.5259

JOB |

Energies

Energy Value Units
SCF Done: -558.811985791 Eh
Zero-point correction 0.270635 Eh
Thermal correction to Energy 0.286274 Eh
Thermal correction to Enthalpy 0.287219 Eh
Thermal correction to Gibbs Free Energy 0.225195 Eh
Sum of electronic and zero-point Energies -558.541351 Eh
Sum of electronic and thermal Energies -558.525711 Eh
Sum of electronic and thermal Enthalpies -558.524767 Eh
Sum of electronic and thermal Free Energies -558.586791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3737 1.5371 -0.1893 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8851 -79.3394 -75.6381 2.4679 2.3694 -2.5776

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