GENERAL INFO

Title: 000129318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67254
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: -880.503324921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5873 2.1545 -0.0801 4.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4131 -123.0609 -122.8109 15.5092 -0.8691 0.3303

JOB |

Energies

Energy Value Units
SCF Done: -880.503387818 Eh
Zero-point correction 0.326211 Eh
Thermal correction to Energy 0.347016 Eh
Thermal correction to Enthalpy 0.347960 Eh
Thermal correction to Gibbs Free Energy 0.275916 Eh
Sum of electronic and zero-point Energies -880.177177 Eh
Sum of electronic and thermal Energies -880.156372 Eh
Sum of electronic and thermal Enthalpies -880.155428 Eh
Sum of electronic and thermal Free Energies -880.227472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9655 -1.3384 -0.0244 4.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2290 -128.5349 -122.7745 10.4299 -0.0178 0.2367

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