GENERAL INFO

Title: 000201035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119772
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: -519.602447485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7402 -0.9778 -2.0817 2.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6704 -69.2440 -68.8453 3.5640 -7.4017 -5.8041

JOB |

Energies

Energy Value Units
SCF Done: -519.602418279 Eh
Zero-point correction 0.243868 Eh
Thermal correction to Energy 0.257762 Eh
Thermal correction to Enthalpy 0.258706 Eh
Thermal correction to Gibbs Free Energy 0.203352 Eh
Sum of electronic and zero-point Energies -519.358550 Eh
Sum of electronic and thermal Energies -519.344656 Eh
Sum of electronic and thermal Enthalpies -519.343712 Eh
Sum of electronic and thermal Free Energies -519.399066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 -1.4289 1.8754 2.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7737 -71.0180 -69.6787 0.7790 -8.3441 2.5751

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