GENERAL INFO

Title: 000027951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18200
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: -648.510795314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8316 0.1681 -1.3575 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7104 -82.6193 -83.6359 -6.3629 4.9671 -0.0922

JOB |

Energies

Energy Value Units
SCF Done: -648.510797466 Eh
Zero-point correction 0.228315 Eh
Thermal correction to Energy 0.241347 Eh
Thermal correction to Enthalpy 0.242291 Eh
Thermal correction to Gibbs Free Energy 0.188213 Eh
Sum of electronic and zero-point Energies -648.282482 Eh
Sum of electronic and thermal Energies -648.269451 Eh
Sum of electronic and thermal Enthalpies -648.268507 Eh
Sum of electronic and thermal Free Energies -648.322584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8597 0.1874 1.3161 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7049 -82.8678 -83.8843 6.1672 4.1069 -0.1356

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