GENERAL INFO

Title: 000046800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.687902465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5245 1.9200 -0.5824 9.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
42.3181 -101.6187 -107.4780 13.3738 -11.3876 -12.2755

JOB |

Energies

Energy Value Units
SCF Done: -879.687941027 Eh
Zero-point correction 0.321564 Eh
Thermal correction to Energy 0.340515 Eh
Thermal correction to Enthalpy 0.341459 Eh
Thermal correction to Gibbs Free Energy 0.273688 Eh
Sum of electronic and zero-point Energies -879.366377 Eh
Sum of electronic and thermal Energies -879.347426 Eh
Sum of electronic and thermal Enthalpies -879.346482 Eh
Sum of electronic and thermal Free Energies -879.414253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9996 -1.1134 0.0812 9.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
40.8827 -92.9552 -117.3104 13.3412 0.0533 -0.0541

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