GENERAL INFO

Title: 000069149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42630
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: -686.423450527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4961 5.9926 0.0050 6.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7235 -97.4259 -90.0600 -2.7179 0.0180 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -686.423450557 Eh
Zero-point correction 0.219807 Eh
Thermal correction to Energy 0.233264 Eh
Thermal correction to Enthalpy 0.234208 Eh
Thermal correction to Gibbs Free Energy 0.179654 Eh
Sum of electronic and zero-point Energies -686.203644 Eh
Sum of electronic and thermal Energies -686.190187 Eh
Sum of electronic and thermal Enthalpies -686.189242 Eh
Sum of electronic and thermal Free Energies -686.243796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4472 -6.0046 -0.0056 6.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6948 -97.9520 -90.0600 -2.3636 -0.0148 -0.0304

Report data Creative Commons License
This HTML file Creative Commons License