GENERAL INFO

Title: 000189029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 3
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: -1084.61523237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6802 2.0687 -0.4628 4.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7162 -137.7367 -130.2341 -6.0242 -4.8391 2.8479

JOB |

Energies

Energy Value Units
SCF Done: -1084.61524805 Eh
Zero-point correction 0.315720 Eh
Thermal correction to Energy 0.337873 Eh
Thermal correction to Enthalpy 0.338817 Eh
Thermal correction to Gibbs Free Energy 0.259362 Eh
Sum of electronic and zero-point Energies -1084.299528 Eh
Sum of electronic and thermal Energies -1084.277375 Eh
Sum of electronic and thermal Enthalpies -1084.276431 Eh
Sum of electronic and thermal Free Energies -1084.355886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2017 0.6109 0.0777 4.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8807 -137.8682 -128.2507 2.0360 -5.0374 1.0285

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