GENERAL INFO

Title: 000186640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 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: -496.357782389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7439 0.9554 -1.1783 1.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0777 -65.3558 -60.4895 2.1730 2.3998 4.0809

JOB |

Energies

Energy Value Units
SCF Done: -496.357777139 Eh
Zero-point correction 0.204360 Eh
Thermal correction to Energy 0.217087 Eh
Thermal correction to Enthalpy 0.218031 Eh
Thermal correction to Gibbs Free Energy 0.165186 Eh
Sum of electronic and zero-point Energies -496.153417 Eh
Sum of electronic and thermal Energies -496.140690 Eh
Sum of electronic and thermal Enthalpies -496.139746 Eh
Sum of electronic and thermal Free Energies -496.192591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7151 -0.7576 -1.3300 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0589 -63.9879 -62.0210 2.5692 -1.9183 -4.6041

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