GENERAL INFO

Title: 000229011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O2
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: -951.848553617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7295 -3.1729 0.0031 4.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3390 -138.7367 -119.9749 -14.4458 0.0150 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -951.848553054 Eh
Zero-point correction 0.253030 Eh
Thermal correction to Energy 0.269478 Eh
Thermal correction to Enthalpy 0.270422 Eh
Thermal correction to Gibbs Free Energy 0.208553 Eh
Sum of electronic and zero-point Energies -951.595523 Eh
Sum of electronic and thermal Energies -951.579075 Eh
Sum of electronic and thermal Enthalpies -951.578131 Eh
Sum of electronic and thermal Free Energies -951.640000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7235 -3.1798 0.0020 4.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5585 -138.7250 -119.9749 -14.4466 0.0090 -0.0121

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