GENERAL INFO

Title: 000294532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O
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: -572.242344782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 1.8482 0.2419 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7005 -86.8298 -76.5292 -1.1818 0.8218 1.5769

JOB |

Energies

Energy Value Units
SCF Done: -572.242370815 Eh
Zero-point correction 0.201957 Eh
Thermal correction to Energy 0.214111 Eh
Thermal correction to Enthalpy 0.215055 Eh
Thermal correction to Gibbs Free Energy 0.163853 Eh
Sum of electronic and zero-point Energies -572.040413 Eh
Sum of electronic and thermal Energies -572.028260 Eh
Sum of electronic and thermal Enthalpies -572.027316 Eh
Sum of electronic and thermal Free Energies -572.078518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8919 1.8010 -0.2087 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9235 -87.1288 -76.5900 2.8888 0.2615 -1.5444

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