GENERAL INFO

Title: 000102354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82075
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: -727.040216175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0782 0.5402 1.2670 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5252 -90.1603 -97.5419 7.6056 10.2749 -2.0943

JOB |

Energies

Energy Value Units
SCF Done: -727.040191007 Eh
Zero-point correction 0.283402 Eh
Thermal correction to Energy 0.300554 Eh
Thermal correction to Enthalpy 0.301498 Eh
Thermal correction to Gibbs Free Energy 0.234483 Eh
Sum of electronic and zero-point Energies -726.756789 Eh
Sum of electronic and thermal Energies -726.739637 Eh
Sum of electronic and thermal Enthalpies -726.738693 Eh
Sum of electronic and thermal Free Energies -726.805708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0341 0.2644 1.3857 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1082 -90.0111 -98.8481 5.2461 11.5616 -0.7665

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