GENERAL INFO

Title: 000023846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15824
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: -519.538789165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0474 3.4055 0.6431 3.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0634 -66.8009 -70.0900 -9.7976 -0.9466 -0.2347

JOB |

Energies

Energy Value Units
SCF Done: -519.538781637 Eh
Zero-point correction 0.242896 Eh
Thermal correction to Energy 0.257097 Eh
Thermal correction to Enthalpy 0.258042 Eh
Thermal correction to Gibbs Free Energy 0.198824 Eh
Sum of electronic and zero-point Energies -519.295886 Eh
Sum of electronic and thermal Energies -519.281684 Eh
Sum of electronic and thermal Enthalpies -519.280740 Eh
Sum of electronic and thermal Free Energies -519.339957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1336 3.4137 -0.5846 3.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6202 -67.3126 -70.2254 9.9173 -0.7995 0.9018

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