GENERAL INFO

Title: 000044414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.888113907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3173 1.1156 0.7295 5.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5298 -96.3759 -95.0479 11.0682 -9.2075 -0.9900

JOB |

Energies

Energy Value Units
SCF Done: -725.888099543 Eh
Zero-point correction 0.259992 Eh
Thermal correction to Energy 0.277169 Eh
Thermal correction to Enthalpy 0.278113 Eh
Thermal correction to Gibbs Free Energy 0.212778 Eh
Sum of electronic and zero-point Energies -725.628107 Eh
Sum of electronic and thermal Energies -725.610931 Eh
Sum of electronic and thermal Enthalpies -725.609987 Eh
Sum of electronic and thermal Free Energies -725.675322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2954 -0.8240 1.1518 5.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6332 -96.3065 -96.6234 12.8385 1.6255 1.1293

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