GENERAL INFO

Title: 000044410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 2
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: -1009.43932193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2771 -5.1931 1.7308 6.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2414 -131.4874 -132.0195 8.1011 -1.2910 11.2195

JOB |

Energies

Energy Value Units
SCF Done: -1009.43927288 Eh
Zero-point correction 0.310095 Eh
Thermal correction to Energy 0.331061 Eh
Thermal correction to Enthalpy 0.332005 Eh
Thermal correction to Gibbs Free Energy 0.258989 Eh
Sum of electronic and zero-point Energies -1009.129178 Eh
Sum of electronic and thermal Energies -1009.108212 Eh
Sum of electronic and thermal Enthalpies -1009.107268 Eh
Sum of electronic and thermal Free Energies -1009.180284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -6.2049 1.4845 6.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8860 -122.5265 -129.7123 10.6196 -6.5269 8.0240

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