GENERAL INFO

Title: 000030862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 2
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: -648.551601211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9269 0.0216 0.6367 1.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5334 -91.9675 -85.0443 -9.3660 -3.5496 -3.1676

JOB |

Energies

Energy Value Units
SCF Done: -648.551601869 Eh
Zero-point correction 0.227137 Eh
Thermal correction to Energy 0.241642 Eh
Thermal correction to Enthalpy 0.242586 Eh
Thermal correction to Gibbs Free Energy 0.183067 Eh
Sum of electronic and zero-point Energies -648.324465 Eh
Sum of electronic and thermal Energies -648.309960 Eh
Sum of electronic and thermal Enthalpies -648.309016 Eh
Sum of electronic and thermal Free Energies -648.368535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 -0.0607 0.6324 1.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8291 -92.5117 -84.7345 -9.3800 2.6073 2.6718

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