GENERAL INFO

Title: 000063646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -933.211125630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2353 0.4210 -1.2688 1.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7066 -119.6574 -127.8626 -0.9343 0.6569 -11.5545

JOB |

Energies

Energy Value Units
SCF Done: -933.211111182 Eh
Zero-point correction 0.289938 Eh
Thermal correction to Energy 0.307175 Eh
Thermal correction to Enthalpy 0.308120 Eh
Thermal correction to Gibbs Free Energy 0.244139 Eh
Sum of electronic and zero-point Energies -932.921173 Eh
Sum of electronic and thermal Energies -932.903936 Eh
Sum of electronic and thermal Enthalpies -932.902992 Eh
Sum of electronic and thermal Free Energies -932.966972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2481 -0.3934 -1.2648 1.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7287 -119.9847 -127.5618 -0.9558 -0.6248 11.6574

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