GENERAL INFO

Title: 000002049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 2
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: -876.880332941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8734 -3.6902 -0.4792 3.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6425 -108.2532 -118.3837 13.4032 3.8510 -5.6273

JOB |

Energies

Energy Value Units
SCF Done: -876.880361272 Eh
Zero-point correction 0.262513 Eh
Thermal correction to Energy 0.279816 Eh
Thermal correction to Enthalpy 0.280760 Eh
Thermal correction to Gibbs Free Energy 0.215688 Eh
Sum of electronic and zero-point Energies -876.617849 Eh
Sum of electronic and thermal Energies -876.600545 Eh
Sum of electronic and thermal Enthalpies -876.599601 Eh
Sum of electronic and thermal Free Energies -876.664673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9218 3.4450 1.3748 3.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4848 -106.1604 -120.8355 -11.4777 -6.5739 -2.9360

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