GENERAL INFO

Title: 000274911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.498802205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6909 -1.9565 -0.5015 5.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2576 -114.3217 -117.0095 25.4698 0.6361 -5.4221

JOB |

Energies

Energy Value Units
SCF Done: -880.498822913 Eh
Zero-point correction 0.334901 Eh
Thermal correction to Energy 0.351927 Eh
Thermal correction to Enthalpy 0.352871 Eh
Thermal correction to Gibbs Free Energy 0.290270 Eh
Sum of electronic and zero-point Energies -880.163922 Eh
Sum of electronic and thermal Energies -880.146896 Eh
Sum of electronic and thermal Enthalpies -880.145952 Eh
Sum of electronic and thermal Free Energies -880.208553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6413 1.9982 0.7409 5.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0745 -114.3393 -118.0641 -25.4677 -3.0101 -5.4490

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