GENERAL INFO

Title: 000100892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -533.267380655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6380 -0.7713 0.0172 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4509 -79.2540 -65.3684 -8.4441 -0.8433 -1.9788

JOB |

Energies

Energy Value Units
SCF Done: -533.267357233 Eh
Zero-point correction 0.189666 Eh
Thermal correction to Energy 0.201054 Eh
Thermal correction to Enthalpy 0.201999 Eh
Thermal correction to Gibbs Free Energy 0.151740 Eh
Sum of electronic and zero-point Energies -533.077692 Eh
Sum of electronic and thermal Energies -533.066303 Eh
Sum of electronic and thermal Enthalpies -533.065359 Eh
Sum of electronic and thermal Free Energies -533.115617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6278 -0.8153 -0.0677 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1977 -79.3135 -65.1069 8.5251 0.0577 0.2803

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