GENERAL INFO

Title: 000135118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.677153065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8577 -2.3252 0.1533 8.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8623 -54.2574 -50.5450 6.3232 -0.0837 0.2419

JOB |

Energies

Energy Value Units
SCF Done: -496.677167130 Eh
Zero-point correction 0.216679 Eh
Thermal correction to Energy 0.228825 Eh
Thermal correction to Enthalpy 0.229769 Eh
Thermal correction to Gibbs Free Energy 0.177587 Eh
Sum of electronic and zero-point Energies -496.460488 Eh
Sum of electronic and thermal Energies -496.448342 Eh
Sum of electronic and thermal Enthalpies -496.447398 Eh
Sum of electronic and thermal Free Energies -496.499580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5145 -2.4085 -0.0072 7.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5929 -54.5598 -50.5330 -6.1258 0.0281 -0.0036

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