GENERAL INFO

Title: 000244440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.420955253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 4.7936 -0.7232 4.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3979 -89.2699 -98.1766 16.8607 -7.4610 3.2287

JOB |

Energies

Energy Value Units
SCF Done: -686.420948730 Eh
Zero-point correction 0.220835 Eh
Thermal correction to Energy 0.234292 Eh
Thermal correction to Enthalpy 0.235236 Eh
Thermal correction to Gibbs Free Energy 0.179518 Eh
Sum of electronic and zero-point Energies -686.200114 Eh
Sum of electronic and thermal Energies -686.186657 Eh
Sum of electronic and thermal Enthalpies -686.185713 Eh
Sum of electronic and thermal Free Energies -686.241430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 4.7492 0.9712 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4025 -88.5575 -98.7144 -16.1395 -8.0301 -2.9298

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