GENERAL INFO

Title: 000287119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.689307982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1486 -1.5612 -3.6994 4.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7636 -106.3776 -113.4547 -9.7131 -4.0169 5.1263

JOB |

Energies

Energy Value Units
SCF Done: -763.689312134 Eh
Zero-point correction 0.254874 Eh
Thermal correction to Energy 0.269461 Eh
Thermal correction to Enthalpy 0.270405 Eh
Thermal correction to Gibbs Free Energy 0.213849 Eh
Sum of electronic and zero-point Energies -763.434438 Eh
Sum of electronic and thermal Energies -763.419851 Eh
Sum of electronic and thermal Enthalpies -763.418907 Eh
Sum of electronic and thermal Free Energies -763.475463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0661 -1.7129 -3.6790 4.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9419 -106.4933 -114.2442 -9.6362 -3.3497 4.5269

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