GENERAL INFO

Title: 000084347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54927
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: -686.439017430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9914 -2.2198 1.0218 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5007 -84.7678 -100.5654 6.2657 2.8917 1.8084

JOB |

Energies

Energy Value Units
SCF Done: -686.439016821 Eh
Zero-point correction 0.221322 Eh
Thermal correction to Energy 0.234920 Eh
Thermal correction to Enthalpy 0.235864 Eh
Thermal correction to Gibbs Free Energy 0.180113 Eh
Sum of electronic and zero-point Energies -686.217695 Eh
Sum of electronic and thermal Energies -686.204097 Eh
Sum of electronic and thermal Enthalpies -686.203153 Eh
Sum of electronic and thermal Free Energies -686.258904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9953 2.2059 1.0405 3.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7620 -84.6258 -100.6936 6.3406 -2.4405 -1.5210

Report data Creative Commons License
This HTML file Creative Commons License