GENERAL INFO

Title: 000286783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O3
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: -1028.21277518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5988 -0.0236 0.2049 2.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5090 -139.2175 -134.4426 -16.6422 0.5720 -0.5855

JOB |

Energies

Energy Value Units
SCF Done: -1028.21278895 Eh
Zero-point correction 0.279499 Eh
Thermal correction to Energy 0.298558 Eh
Thermal correction to Enthalpy 0.299502 Eh
Thermal correction to Gibbs Free Energy 0.230947 Eh
Sum of electronic and zero-point Energies -1027.933290 Eh
Sum of electronic and thermal Energies -1027.914231 Eh
Sum of electronic and thermal Enthalpies -1027.913287 Eh
Sum of electronic and thermal Free Energies -1027.981842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6031 -0.1098 0.0947 2.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3833 -140.7396 -134.4224 -14.4394 0.2010 -0.3427

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