GENERAL INFO

Title: 000129896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.383423886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1618 2.9566 -2.3347 3.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4260 -68.9267 -69.2788 12.2962 22.0828 -1.4518

JOB |

Energies

Energy Value Units
SCF Done: -518.383391947 Eh
Zero-point correction 0.220462 Eh
Thermal correction to Energy 0.234285 Eh
Thermal correction to Enthalpy 0.235229 Eh
Thermal correction to Gibbs Free Energy 0.176184 Eh
Sum of electronic and zero-point Energies -518.162930 Eh
Sum of electronic and thermal Energies -518.149107 Eh
Sum of electronic and thermal Enthalpies -518.148163 Eh
Sum of electronic and thermal Free Energies -518.207208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 -1.0930 -3.6041 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3811 -70.4368 -68.3912 22.7380 -11.0213 0.5389

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