GENERAL INFO

Title: 000041167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -457.946372098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7830 -4.3548 0.4418 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8687 -70.8915 -58.6165 6.2837 -0.1951 -2.6575

JOB |

Energies

Energy Value Units
SCF Done: -457.946339672 Eh
Zero-point correction 0.180212 Eh
Thermal correction to Energy 0.191967 Eh
Thermal correction to Enthalpy 0.192912 Eh
Thermal correction to Gibbs Free Energy 0.140592 Eh
Sum of electronic and zero-point Energies -457.766128 Eh
Sum of electronic and thermal Energies -457.754372 Eh
Sum of electronic and thermal Enthalpies -457.753428 Eh
Sum of electronic and thermal Free Energies -457.805748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6350 3.9145 1.3329 4.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7226 -68.2537 -58.3956 7.5792 1.6245 -0.1726

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