GENERAL INFO

Title: 000071650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46296
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: -727.056039841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 -0.0604 0.4288 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9959 -100.9963 -100.9260 -8.0791 -7.5912 -5.1723

JOB |

Energies

Energy Value Units
SCF Done: -727.055975474 Eh
Zero-point correction 0.282938 Eh
Thermal correction to Energy 0.299296 Eh
Thermal correction to Enthalpy 0.300240 Eh
Thermal correction to Gibbs Free Energy 0.236979 Eh
Sum of electronic and zero-point Energies -726.773038 Eh
Sum of electronic and thermal Energies -726.756680 Eh
Sum of electronic and thermal Enthalpies -726.755736 Eh
Sum of electronic and thermal Free Energies -726.818996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1033 0.0272 -0.4303 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3439 -102.2661 -99.8751 8.5268 6.4830 -5.1485

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