GENERAL INFO

Title: 000084517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -686.425376070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5823 -3.5916 0.4849 6.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1071 -86.3289 -97.6006 -0.3066 0.9361 1.1357

JOB |

Energies

Energy Value Units
SCF Done: -686.425369652 Eh
Zero-point correction 0.219922 Eh
Thermal correction to Energy 0.233838 Eh
Thermal correction to Enthalpy 0.234782 Eh
Thermal correction to Gibbs Free Energy 0.176672 Eh
Sum of electronic and zero-point Energies -686.205448 Eh
Sum of electronic and thermal Energies -686.191532 Eh
Sum of electronic and thermal Enthalpies -686.190588 Eh
Sum of electronic and thermal Free Energies -686.248698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6327 -3.4985 0.5755 6.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7552 -86.3489 -97.6766 -0.1800 0.8333 0.8625

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