GENERAL INFO

Title: 000199210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.465764396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 0.9471 1.1629 1.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9400 -118.0246 -111.7773 -7.1285 -9.7275 -3.9804

JOB |

Energies

Energy Value Units
SCF Done: -880.465789397 Eh
Zero-point correction 0.330111 Eh
Thermal correction to Energy 0.349654 Eh
Thermal correction to Enthalpy 0.350598 Eh
Thermal correction to Gibbs Free Energy 0.279024 Eh
Sum of electronic and zero-point Energies -880.135679 Eh
Sum of electronic and thermal Energies -880.116136 Eh
Sum of electronic and thermal Enthalpies -880.115191 Eh
Sum of electronic and thermal Free Energies -880.186765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 1.0381 1.0780 1.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5133 -118.7400 -109.7337 -8.2108 -10.7131 -2.9063

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