GENERAL INFO

Title: 000058961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38018
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: -572.234692501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0977 2.1430 -2.4120 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9078 -63.5982 -81.9156 -3.8104 -8.1583 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -572.234690401 Eh
Zero-point correction 0.203972 Eh
Thermal correction to Energy 0.215666 Eh
Thermal correction to Enthalpy 0.216610 Eh
Thermal correction to Gibbs Free Energy 0.166288 Eh
Sum of electronic and zero-point Energies -572.030718 Eh
Sum of electronic and thermal Energies -572.019025 Eh
Sum of electronic and thermal Enthalpies -572.018081 Eh
Sum of electronic and thermal Free Energies -572.068402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 1.8420 2.6185 3.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4250 -64.2839 -81.7060 5.1932 -7.2958 2.3281

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