GENERAL INFO

Title: 000246841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.565964093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5934 -0.8364 0.4611 1.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4606 -79.5378 -85.0965 7.2272 0.3471 1.2412

JOB |

Energies

Energy Value Units
SCF Done: -648.565944297 Eh
Zero-point correction 0.227912 Eh
Thermal correction to Energy 0.242677 Eh
Thermal correction to Enthalpy 0.243621 Eh
Thermal correction to Gibbs Free Energy 0.185740 Eh
Sum of electronic and zero-point Energies -648.338032 Eh
Sum of electronic and thermal Energies -648.323267 Eh
Sum of electronic and thermal Enthalpies -648.322323 Eh
Sum of electronic and thermal Free Energies -648.380204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 0.8580 -0.3923 1.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2889 -78.8215 -84.8434 -7.1875 -1.1646 2.1510

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