GENERAL INFO

Title: 000026587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -836.486022428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9657 0.6816 -0.2371 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0741 -89.2115 -111.6627 -6.9956 2.0071 -6.2249

JOB |

Energies

Energy Value Units
SCF Done: -836.486033323 Eh
Zero-point correction 0.214036 Eh
Thermal correction to Energy 0.228589 Eh
Thermal correction to Enthalpy 0.229533 Eh
Thermal correction to Gibbs Free Energy 0.170629 Eh
Sum of electronic and zero-point Energies -836.271998 Eh
Sum of electronic and thermal Energies -836.257444 Eh
Sum of electronic and thermal Enthalpies -836.256500 Eh
Sum of electronic and thermal Free Energies -836.315404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9643 0.7262 0.0014 3.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4569 -87.7074 -113.2665 7.5514 -0.0588 0.3387

Report data Creative Commons License
This HTML file Creative Commons License