GENERAL INFO

Title: 000170614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102311
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: -648.576346550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4547 -2.4263 -0.4330 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5261 -100.3777 -79.9267 3.3329 -4.1653 5.7452

JOB |

Energies

Energy Value Units
SCF Done: -648.576271814 Eh
Zero-point correction 0.228624 Eh
Thermal correction to Energy 0.242943 Eh
Thermal correction to Enthalpy 0.243887 Eh
Thermal correction to Gibbs Free Energy 0.185394 Eh
Sum of electronic and zero-point Energies -648.347648 Eh
Sum of electronic and thermal Energies -648.333329 Eh
Sum of electronic and thermal Enthalpies -648.332384 Eh
Sum of electronic and thermal Free Energies -648.390878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4136 -2.4728 0.5729 5.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7929 -101.5062 -78.3685 -3.8612 -2.8382 -2.1331

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