GENERAL INFO

Title: 000037102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 1
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: -820.129216632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1980 0.2323 -1.4166 7.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3505 -116.8698 -96.2047 0.6268 -3.0125 -6.2346

JOB |

Energies

Energy Value Units
SCF Done: -820.129255458 Eh
Zero-point correction 0.289559 Eh
Thermal correction to Energy 0.307978 Eh
Thermal correction to Enthalpy 0.308922 Eh
Thermal correction to Gibbs Free Energy 0.241316 Eh
Sum of electronic and zero-point Energies -819.839697 Eh
Sum of electronic and thermal Energies -819.821278 Eh
Sum of electronic and thermal Enthalpies -819.820334 Eh
Sum of electronic and thermal Free Energies -819.887940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1013 1.8554 -0.0170 7.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8106 -94.2606 -118.5976 3.4095 0.0006 -0.0320

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