GENERAL INFO

Title: 000193422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116019
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: -648.534483209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0093 3.0002 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8052 -93.2847 -77.5278 -21.9221 -0.0735 -0.0670

JOB |

Energies

Energy Value Units
SCF Done: -648.534482653 Eh
Zero-point correction 0.228113 Eh
Thermal correction to Energy 0.242122 Eh
Thermal correction to Enthalpy 0.243066 Eh
Thermal correction to Gibbs Free Energy 0.186282 Eh
Sum of electronic and zero-point Energies -648.306370 Eh
Sum of electronic and thermal Energies -648.292361 Eh
Sum of electronic and thermal Enthalpies -648.291416 Eh
Sum of electronic and thermal Free Energies -648.348200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0003 3.0002 3.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6399 -93.4503 -76.8548 -21.8859 -0.0050 -0.0051

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