GENERAL INFO

Title: 000090247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 N 2 O 1
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: -875.552303014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3450 -0.7612 0.0004 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2440 -116.6724 -125.5725 0.5243 0.0013 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -875.552297151 Eh
Zero-point correction 0.230353 Eh
Thermal correction to Energy 0.244226 Eh
Thermal correction to Enthalpy 0.245170 Eh
Thermal correction to Gibbs Free Energy 0.189993 Eh
Sum of electronic and zero-point Energies -875.321944 Eh
Sum of electronic and thermal Energies -875.308071 Eh
Sum of electronic and thermal Enthalpies -875.307127 Eh
Sum of electronic and thermal Free Energies -875.362304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3515 0.7322 -0.0004 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1314 -116.6475 -125.5722 -0.3797 -0.0025 0.0030

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