GENERAL INFO

Title: 000019868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -572.262816659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4490 -3.8314 0.1892 4.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5967 -72.7887 -79.9298 13.2413 -0.8341 0.2932

JOB |

Energies

Energy Value Units
SCF Done: -572.262829773 Eh
Zero-point correction 0.204558 Eh
Thermal correction to Energy 0.215923 Eh
Thermal correction to Enthalpy 0.216867 Eh
Thermal correction to Gibbs Free Energy 0.167342 Eh
Sum of electronic and zero-point Energies -572.058271 Eh
Sum of electronic and thermal Energies -572.046907 Eh
Sum of electronic and thermal Enthalpies -572.045963 Eh
Sum of electronic and thermal Free Energies -572.095488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 -3.9120 0.1047 4.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7982 -74.6248 -79.8787 13.1974 -0.6206 -0.0639

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