GENERAL INFO

Title: 000280882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.242988467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4337 -2.9479 1.3463 10.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4439 -76.3341 -85.2227 -14.1882 -7.9028 2.4014

JOB |

Energies

Energy Value Units
SCF Done: -647.242996369 Eh
Zero-point correction 0.201905 Eh
Thermal correction to Energy 0.216384 Eh
Thermal correction to Enthalpy 0.217328 Eh
Thermal correction to Gibbs Free Energy 0.160264 Eh
Sum of electronic and zero-point Energies -647.041091 Eh
Sum of electronic and thermal Energies -647.026612 Eh
Sum of electronic and thermal Enthalpies -647.025668 Eh
Sum of electronic and thermal Free Energies -647.082732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3987 3.0522 1.3844 10.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1531 -76.5980 -85.5506 -14.8496 7.1132 -1.9160

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