GENERAL INFO

Title: 000286782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4
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: -1103.31271780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7006 0.7145 0.2306 4.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0033 -132.5072 -141.5912 3.9472 9.6317 6.1456

JOB |

Energies

Energy Value Units
SCF Done: -1103.31276362 Eh
Zero-point correction 0.283376 Eh
Thermal correction to Energy 0.303612 Eh
Thermal correction to Enthalpy 0.304556 Eh
Thermal correction to Gibbs Free Energy 0.232192 Eh
Sum of electronic and zero-point Energies -1103.029388 Eh
Sum of electronic and thermal Energies -1103.009152 Eh
Sum of electronic and thermal Enthalpies -1103.008208 Eh
Sum of electronic and thermal Free Energies -1103.080571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7248 0.3618 0.4473 4.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4687 -141.2062 -133.5134 -2.3227 10.0616 6.2161

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