GENERAL INFO

Title: 000214750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127802
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: -763.718198385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0059 1.1832 1.0069 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5340 -114.8555 -97.8502 2.6429 -4.9095 -2.9788

JOB |

Energies

Energy Value Units
SCF Done: -763.718227655 Eh
Zero-point correction 0.256040 Eh
Thermal correction to Energy 0.270540 Eh
Thermal correction to Enthalpy 0.271485 Eh
Thermal correction to Gibbs Free Energy 0.213761 Eh
Sum of electronic and zero-point Energies -763.462187 Eh
Sum of electronic and thermal Energies -763.447687 Eh
Sum of electronic and thermal Enthalpies -763.446743 Eh
Sum of electronic and thermal Free Energies -763.504467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0248 -1.2545 0.8508 3.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3014 -115.1522 -97.7518 2.2328 5.0548 1.6104

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