GENERAL INFO

Title: 000263099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.800386979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0400 -1.1186 -0.7670 2.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4500 -116.1805 -107.1366 -10.4721 -2.4992 1.7753

JOB |

Energies

Energy Value Units
SCF Done: -801.800406868 Eh
Zero-point correction 0.259529 Eh
Thermal correction to Energy 0.275514 Eh
Thermal correction to Enthalpy 0.276459 Eh
Thermal correction to Gibbs Free Energy 0.215576 Eh
Sum of electronic and zero-point Energies -801.540878 Eh
Sum of electronic and thermal Energies -801.524893 Eh
Sum of electronic and thermal Enthalpies -801.523948 Eh
Sum of electronic and thermal Free Energies -801.584831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0565 -1.3133 0.2092 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8325 -112.7659 -110.1650 10.6671 2.0271 -4.5985

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