GENERAL INFO

Title: 000234094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138252
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: -519.586621358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2122 -0.1716 1.1271 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1748 -69.8434 -69.5451 1.1922 3.0468 -3.5380

JOB |

Energies

Energy Value Units
SCF Done: -519.586624358 Eh
Zero-point correction 0.243214 Eh
Thermal correction to Energy 0.257365 Eh
Thermal correction to Enthalpy 0.258309 Eh
Thermal correction to Gibbs Free Energy 0.201512 Eh
Sum of electronic and zero-point Energies -519.343411 Eh
Sum of electronic and thermal Energies -519.329260 Eh
Sum of electronic and thermal Enthalpies -519.328315 Eh
Sum of electronic and thermal Free Energies -519.385112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2119 0.3074 -1.0978 1.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1924 -68.9913 -70.4428 -0.7931 -3.2249 -3.4559

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