GENERAL INFO

Title: 000264709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.811320245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3581 -1.6689 -3.6724 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0525 -100.1835 -103.0414 1.0683 -6.1483 11.7275

JOB |

Energies

Energy Value Units
SCF Done: -725.811289927 Eh
Zero-point correction 0.259761 Eh
Thermal correction to Energy 0.276931 Eh
Thermal correction to Enthalpy 0.277875 Eh
Thermal correction to Gibbs Free Energy 0.212149 Eh
Sum of electronic and zero-point Energies -725.551529 Eh
Sum of electronic and thermal Energies -725.534359 Eh
Sum of electronic and thermal Enthalpies -725.533415 Eh
Sum of electronic and thermal Free Energies -725.599141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -0.2291 -4.0434 4.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0612 -108.4679 -95.3672 2.1291 -3.9495 10.1899

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