GENERAL INFO

Title: 000050365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32942
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: -858.215721835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6931 -3.4045 0.6734 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7115 -113.7941 -121.7311 -21.1313 3.1355 4.1861

JOB |

Energies

Energy Value Units
SCF Done: -858.215709534 Eh
Zero-point correction 0.294790 Eh
Thermal correction to Energy 0.312982 Eh
Thermal correction to Enthalpy 0.313927 Eh
Thermal correction to Gibbs Free Energy 0.246366 Eh
Sum of electronic and zero-point Energies -857.920919 Eh
Sum of electronic and thermal Energies -857.902727 Eh
Sum of electronic and thermal Enthalpies -857.901783 Eh
Sum of electronic and thermal Free Energies -857.969344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6275 -3.3345 1.0687 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9709 -111.8103 -122.5811 -20.9453 5.6369 2.9877

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