GENERAL INFO

Title: 000216594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.609737689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1278 -6.2599 0.2087 6.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7116 -122.8449 -135.0105 -12.4900 -5.2606 1.2965

JOB |

Energies

Energy Value Units
SCF Done: -956.609730982 Eh
Zero-point correction 0.342980 Eh
Thermal correction to Energy 0.362941 Eh
Thermal correction to Enthalpy 0.363886 Eh
Thermal correction to Gibbs Free Energy 0.293223 Eh
Sum of electronic and zero-point Energies -956.266751 Eh
Sum of electronic and thermal Energies -956.246790 Eh
Sum of electronic and thermal Enthalpies -956.245845 Eh
Sum of electronic and thermal Free Energies -956.316508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 -6.2576 0.2947 6.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2746 -124.5628 -135.0976 -12.4948 -4.9768 1.1358

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