GENERAL INFO

Title: 000102841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87191
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 298.150 298.150 K
Pressure 1.00000 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: -725.818068736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0725 -5.9671 -1.9684 6.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5734 -93.6428 -97.8209 -10.2155 6.4019 -0.2195

JOB |

Energies

Energy Value Units
SCF Done: -725.818069228 Eh
Zero-point correction 0.258497 Eh
Thermal correction to Energy 0.275979 Eh
Thermal correction to Enthalpy 0.276924 Eh
Thermal correction to Gibbs Free Energy 0.213184 Eh
Sum of electronic and zero-point Energies -725.559572 Eh
Sum of electronic and thermal Energies -725.542090 Eh
Sum of electronic and thermal Enthalpies -725.541146 Eh
Sum of electronic and thermal Free Energies -725.604886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 -6.0681 1.7964 6.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6677 -95.1854 -98.5754 8.7468 5.5623 -0.2474

JOB |

Energies

Energy Value Units
SCF Done: -725.818069228 Eh
Zero-point correction 0.258497 Eh
Thermal correction to Energy 0.275979 Eh
Thermal correction to Enthalpy 0.276924 Eh
Thermal correction to Gibbs Free Energy 0.213184 Eh
Sum of electronic and zero-point Energies -725.559572 Eh
Sum of electronic and thermal Energies -725.542090 Eh
Sum of electronic and thermal Enthalpies -725.541146 Eh
Sum of electronic and thermal Free Energies -725.604886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 -6.0681 1.7964 6.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6677 -95.1854 -98.5754 8.7468 5.5623 -0.2474

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