GENERAL INFO

Title: 000097017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 1
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: -536.516578670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6721 3.8437 -1.8481 4.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9440 -75.6600 -69.6890 -7.9968 11.7153 3.7083

JOB |

Energies

Energy Value Units
SCF Done: -536.516648685 Eh
Zero-point correction 0.241279 Eh
Thermal correction to Energy 0.253978 Eh
Thermal correction to Enthalpy 0.254922 Eh
Thermal correction to Gibbs Free Energy 0.199932 Eh
Sum of electronic and zero-point Energies -536.275370 Eh
Sum of electronic and thermal Energies -536.262671 Eh
Sum of electronic and thermal Enthalpies -536.261727 Eh
Sum of electronic and thermal Free Energies -536.316717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5604 4.1461 1.1652 4.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1665 -77.8051 -68.0833 11.3462 9.3341 -2.6350

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