GENERAL INFO

Title: 000176704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105496
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: -727.089806780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8858 2.1349 -1.5433 4.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9600 -95.9987 -97.9800 4.3410 0.7188 0.8093

JOB |

Energies

Energy Value Units
SCF Done: -727.089807954 Eh
Zero-point correction 0.281315 Eh
Thermal correction to Energy 0.299442 Eh
Thermal correction to Enthalpy 0.300387 Eh
Thermal correction to Gibbs Free Energy 0.234728 Eh
Sum of electronic and zero-point Energies -726.808493 Eh
Sum of electronic and thermal Energies -726.790366 Eh
Sum of electronic and thermal Enthalpies -726.789421 Eh
Sum of electronic and thermal Free Energies -726.855080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7822 -2.6747 0.7620 4.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5641 -96.7317 -97.4092 -3.4659 -1.6947 1.2176

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