GENERAL INFO

Title: 000010173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -858.254427790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 -4.4081 -0.7103 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8461 -116.9257 -122.0816 7.7893 6.3662 -2.7320

JOB |

Energies

Energy Value Units
SCF Done: -858.254415102 Eh
Zero-point correction 0.300925 Eh
Thermal correction to Energy 0.317758 Eh
Thermal correction to Enthalpy 0.318703 Eh
Thermal correction to Gibbs Free Energy 0.256175 Eh
Sum of electronic and zero-point Energies -857.953490 Eh
Sum of electronic and thermal Energies -857.936657 Eh
Sum of electronic and thermal Enthalpies -857.935712 Eh
Sum of electronic and thermal Free Energies -857.998240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 4.3951 -0.7713 4.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8676 -116.9367 -122.4103 7.8129 -5.5254 2.8119

Report data Creative Commons License
This HTML file Creative Commons License