GENERAL INFO

Title: 000259254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160360
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: -686.427761962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5917 2.2193 -0.5249 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7241 -87.6139 -95.6222 -0.7331 0.6402 -4.3004

JOB |

Energies

Energy Value Units
SCF Done: -686.427758332 Eh
Zero-point correction 0.221526 Eh
Thermal correction to Energy 0.234946 Eh
Thermal correction to Enthalpy 0.235890 Eh
Thermal correction to Gibbs Free Energy 0.182518 Eh
Sum of electronic and zero-point Energies -686.206232 Eh
Sum of electronic and thermal Energies -686.192813 Eh
Sum of electronic and thermal Enthalpies -686.191868 Eh
Sum of electronic and thermal Free Energies -686.245240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6531 -2.1349 0.4449 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6535 -86.9693 -95.9207 1.3155 -0.4204 -4.0734

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