GENERAL INFO

Title: 000054068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34990
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: -727.075971641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4663 -1.5008 -3.9323 4.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8392 -85.5601 -101.6160 9.8276 -1.4515 -2.1412

JOB |

Energies

Energy Value Units
SCF Done: -727.075999658 Eh
Zero-point correction 0.284307 Eh
Thermal correction to Energy 0.301814 Eh
Thermal correction to Enthalpy 0.302758 Eh
Thermal correction to Gibbs Free Energy 0.235662 Eh
Sum of electronic and zero-point Energies -726.791692 Eh
Sum of electronic and thermal Energies -726.774186 Eh
Sum of electronic and thermal Enthalpies -726.773242 Eh
Sum of electronic and thermal Free Energies -726.840338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4931 -0.9168 -4.1045 4.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9600 -86.2523 -102.3728 9.0609 -0.7822 0.3920

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