GENERAL INFO

Title: 000014346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -631.125129889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9565 -4.3639 -0.0006 4.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5632 -94.1869 -82.5238 -5.3199 0.0069 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -631.125122179 Eh
Zero-point correction 0.203272 Eh
Thermal correction to Energy 0.215240 Eh
Thermal correction to Enthalpy 0.216184 Eh
Thermal correction to Gibbs Free Energy 0.164502 Eh
Sum of electronic and zero-point Energies -630.921850 Eh
Sum of electronic and thermal Energies -630.909882 Eh
Sum of electronic and thermal Enthalpies -630.908938 Eh
Sum of electronic and thermal Free Energies -630.960620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0546 -4.3184 -0.0036 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5806 -94.5367 -82.5238 4.1598 0.0091 -0.0242

Report data Creative Commons License
This HTML file Creative Commons License