GENERAL INFO

Title: 000288074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184416
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: -686.378410525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3021 -2.9449 2.5917 3.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7762 -88.8152 -92.3740 -0.8963 1.8564 -1.5138

JOB |

Energies

Energy Value Units
SCF Done: -686.378436332 Eh
Zero-point correction 0.220105 Eh
Thermal correction to Energy 0.233648 Eh
Thermal correction to Enthalpy 0.234592 Eh
Thermal correction to Gibbs Free Energy 0.178525 Eh
Sum of electronic and zero-point Energies -686.158332 Eh
Sum of electronic and thermal Energies -686.144788 Eh
Sum of electronic and thermal Enthalpies -686.143844 Eh
Sum of electronic and thermal Free Energies -686.199911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3556 3.9159 -0.1473 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7097 -89.2624 -92.2509 -1.6810 -0.4996 -1.4025

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