GENERAL INFO

Title: 000053555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -933.406202178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5649 -0.9011 2.4187 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5762 -121.4839 -125.6337 15.5943 -2.0696 8.0054

JOB |

Energies

Energy Value Units
SCF Done: -933.406149912 Eh
Zero-point correction 0.302016 Eh
Thermal correction to Energy 0.321377 Eh
Thermal correction to Enthalpy 0.322321 Eh
Thermal correction to Gibbs Free Energy 0.249270 Eh
Sum of electronic and zero-point Energies -933.104134 Eh
Sum of electronic and thermal Energies -933.084773 Eh
Sum of electronic and thermal Enthalpies -933.083829 Eh
Sum of electronic and thermal Free Energies -933.156880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5294 0.6437 -2.5777 6.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2034 -120.0884 -125.6072 -14.0745 3.0994 8.3315

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