GENERAL INFO

Title: 000268108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
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: -519.515397706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1571 1.1050 1.3359 1.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5690 -66.1355 -69.3982 -0.5624 6.6796 -2.3524

JOB |

Energies

Energy Value Units
SCF Done: -519.515399400 Eh
Zero-point correction 0.245385 Eh
Thermal correction to Energy 0.258292 Eh
Thermal correction to Enthalpy 0.259236 Eh
Thermal correction to Gibbs Free Energy 0.204883 Eh
Sum of electronic and zero-point Energies -519.270014 Eh
Sum of electronic and thermal Energies -519.257108 Eh
Sum of electronic and thermal Enthalpies -519.256163 Eh
Sum of electronic and thermal Free Energies -519.310516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 0.4904 -1.6573 1.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4854 -64.6182 -70.1893 3.2791 6.2920 0.9453

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