GENERAL INFO

Title: 000269011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163964
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: -763.639693851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3101 2.6999 -0.1107 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1221 -90.6526 -112.3124 16.3495 -0.6324 -0.1520

JOB |

Energies

Energy Value Units
SCF Done: -763.639700006 Eh
Zero-point correction 0.251377 Eh
Thermal correction to Energy 0.267401 Eh
Thermal correction to Enthalpy 0.268345 Eh
Thermal correction to Gibbs Free Energy 0.205396 Eh
Sum of electronic and zero-point Energies -763.388323 Eh
Sum of electronic and thermal Energies -763.372299 Eh
Sum of electronic and thermal Enthalpies -763.371355 Eh
Sum of electronic and thermal Free Energies -763.434304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2716 2.7487 0.0181 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8800 -91.2829 -112.3027 -16.5568 -0.1012 -0.0394

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