GENERAL INFO

Title: 000134451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -895.093903848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 -0.6906 0.0480 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3381 -114.1783 -127.0740 -3.3812 1.0009 -0.2661

JOB |

Energies

Energy Value Units
SCF Done: -895.093910363 Eh
Zero-point correction 0.282580 Eh
Thermal correction to Energy 0.299653 Eh
Thermal correction to Enthalpy 0.300598 Eh
Thermal correction to Gibbs Free Energy 0.236456 Eh
Sum of electronic and zero-point Energies -894.811330 Eh
Sum of electronic and thermal Energies -894.794257 Eh
Sum of electronic and thermal Enthalpies -894.793313 Eh
Sum of electronic and thermal Free Energies -894.857454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2567 -0.6188 0.0103 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5138 -114.3014 -127.0966 2.2092 -0.0186 -0.0206

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