GENERAL INFO

Title: 000108853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85713
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: -727.082245685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9551 0.8662 4.3779 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9928 -106.3655 -91.0287 10.8755 -12.3791 -1.0026

JOB |

Energies

Energy Value Units
SCF Done: -727.082216292 Eh
Zero-point correction 0.284126 Eh
Thermal correction to Energy 0.301407 Eh
Thermal correction to Enthalpy 0.302352 Eh
Thermal correction to Gibbs Free Energy 0.237659 Eh
Sum of electronic and zero-point Energies -726.798090 Eh
Sum of electronic and thermal Energies -726.780809 Eh
Sum of electronic and thermal Enthalpies -726.779865 Eh
Sum of electronic and thermal Free Energies -726.844557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0364 -3.2300 -2.9991 5.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8308 -91.6970 -103.7285 -17.5151 4.3058 4.9605

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