GENERAL INFO

Title: 000142811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76080
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: -533.122392277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2641 -0.0824 -0.0072 3.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7703 -65.0327 -59.9946 -0.2435 -0.0627 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -533.122389391 Eh
Zero-point correction 0.192093 Eh
Thermal correction to Energy 0.201613 Eh
Thermal correction to Enthalpy 0.202557 Eh
Thermal correction to Gibbs Free Energy 0.156670 Eh
Sum of electronic and zero-point Energies -532.930296 Eh
Sum of electronic and thermal Energies -532.920776 Eh
Sum of electronic and thermal Enthalpies -532.919832 Eh
Sum of electronic and thermal Free Energies -532.965720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2646 0.0603 0.0009 3.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7816 -65.0297 -59.9945 -0.0936 -0.0014 0.0000

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