GENERAL INFO

Title: 000169132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -727.078080345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -1.0158 0.5399 1.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9591 -94.0106 -94.1982 -10.4116 5.4881 0.8395

JOB |

Energies

Energy Value Units
SCF Done: -727.078034501 Eh
Zero-point correction 0.282065 Eh
Thermal correction to Energy 0.299737 Eh
Thermal correction to Enthalpy 0.300681 Eh
Thermal correction to Gibbs Free Energy 0.235399 Eh
Sum of electronic and zero-point Energies -726.795970 Eh
Sum of electronic and thermal Energies -726.778298 Eh
Sum of electronic and thermal Enthalpies -726.777354 Eh
Sum of electronic and thermal Free Energies -726.842636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0638 1.0449 0.4756 1.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9632 -93.7407 -93.7012 -9.0197 -1.8834 -0.2257

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