GENERAL INFO

Title: 000094985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -571.325631915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6610 -4.0111 -1.5595 4.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2751 -68.5024 -72.0797 0.3780 3.1096 3.3057

JOB |

Energies

Energy Value Units
SCF Done: -571.325660424 Eh
Zero-point correction 0.196251 Eh
Thermal correction to Energy 0.208288 Eh
Thermal correction to Enthalpy 0.209232 Eh
Thermal correction to Gibbs Free Energy 0.157059 Eh
Sum of electronic and zero-point Energies -571.129410 Eh
Sum of electronic and thermal Energies -571.117373 Eh
Sum of electronic and thermal Enthalpies -571.116428 Eh
Sum of electronic and thermal Free Energies -571.168601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5964 -4.3017 -0.4738 4.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6656 -67.2590 -73.4885 2.0787 2.9921 2.0954

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