GENERAL INFO

Title: 000270360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2
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: -953.052396255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2757 -130.9973 -117.2320 -19.9751 0.0001 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -953.052395437 Eh
Zero-point correction 0.276051 Eh
Thermal correction to Energy 0.292761 Eh
Thermal correction to Enthalpy 0.293706 Eh
Thermal correction to Gibbs Free Energy 0.231295 Eh
Sum of electronic and zero-point Energies -952.776344 Eh
Sum of electronic and thermal Energies -952.759634 Eh
Sum of electronic and thermal Enthalpies -952.758690 Eh
Sum of electronic and thermal Free Energies -952.821100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2111 -131.0618 -117.2320 19.9333 -0.0215 0.0325

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