GENERAL INFO

Title: 000291035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182196
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: -686.342456440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8297 -1.3584 3.1121 3.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8375 -94.2221 -91.2213 -2.3547 -1.1562 13.3875

JOB |

Energies

Energy Value Units
SCF Done: -686.342480740 Eh
Zero-point correction 0.217008 Eh
Thermal correction to Energy 0.231588 Eh
Thermal correction to Enthalpy 0.232532 Eh
Thermal correction to Gibbs Free Energy 0.174277 Eh
Sum of electronic and zero-point Energies -686.125472 Eh
Sum of electronic and thermal Energies -686.110893 Eh
Sum of electronic and thermal Enthalpies -686.109949 Eh
Sum of electronic and thermal Free Energies -686.168204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 -1.5055 -3.0786 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5973 -93.3245 -91.6049 2.6635 -0.1821 -13.4087

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