GENERAL INFO

Title: 000268313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164524
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: -1028.19983084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6071 -4.0957 0.6648 4.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4129 -142.0598 -135.3507 -17.8209 17.0083 1.3122

JOB |

Energies

Energy Value Units
SCF Done: -1028.19981399 Eh
Zero-point correction 0.278847 Eh
Thermal correction to Energy 0.298210 Eh
Thermal correction to Enthalpy 0.299155 Eh
Thermal correction to Gibbs Free Energy 0.229044 Eh
Sum of electronic and zero-point Energies -1027.920967 Eh
Sum of electronic and thermal Energies -1027.901604 Eh
Sum of electronic and thermal Enthalpies -1027.900659 Eh
Sum of electronic and thermal Free Energies -1027.970770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5619 3.9748 -1.2865 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4951 -141.4564 -135.9351 -23.9299 -6.9521 1.9654

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