GENERAL INFO

Title: 000096304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64421
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: -648.549012288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0242 0.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5350 -95.7600 -84.9601 15.3389 0.0024 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -648.549015126 Eh
Zero-point correction 0.227058 Eh
Thermal correction to Energy 0.241997 Eh
Thermal correction to Enthalpy 0.242941 Eh
Thermal correction to Gibbs Free Energy 0.183810 Eh
Sum of electronic and zero-point Energies -648.321957 Eh
Sum of electronic and thermal Energies -648.307018 Eh
Sum of electronic and thermal Enthalpies -648.306074 Eh
Sum of electronic and thermal Free Energies -648.365205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0242 0.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6790 -95.6158 -84.9580 -15.5353 0.0024 0.0014

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