GENERAL INFO

Title: 000150558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -857.088294808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6035 0.8506 -0.7096 5.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3145 -102.5140 -119.5403 9.0392 -5.3474 2.9642

JOB |

Energies

Energy Value Units
SCF Done: -857.088333688 Eh
Zero-point correction 0.278001 Eh
Thermal correction to Energy 0.294832 Eh
Thermal correction to Enthalpy 0.295776 Eh
Thermal correction to Gibbs Free Energy 0.232456 Eh
Sum of electronic and zero-point Energies -856.810332 Eh
Sum of electronic and thermal Energies -856.793502 Eh
Sum of electronic and thermal Enthalpies -856.792558 Eh
Sum of electronic and thermal Free Energies -856.855878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4289 -0.9960 1.4698 5.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3883 -102.9116 -120.7083 -7.0432 4.5240 -0.5891

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