GENERAL INFO

Title: 000280309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.359732067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2749 2.8832 0.3856 8.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8921 -89.9283 -108.2751 -7.1987 -0.6878 -1.3802

JOB |

Energies

Energy Value Units
SCF Done: -798.359733002 Eh
Zero-point correction 0.208748 Eh
Thermal correction to Energy 0.222496 Eh
Thermal correction to Enthalpy 0.223440 Eh
Thermal correction to Gibbs Free Energy 0.166942 Eh
Sum of electronic and zero-point Energies -798.150985 Eh
Sum of electronic and thermal Energies -798.137237 Eh
Sum of electronic and thermal Enthalpies -798.136293 Eh
Sum of electronic and thermal Free Energies -798.192791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2949 2.8176 -0.4392 8.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8313 -89.7617 -108.3285 6.6943 -0.8219 0.9527

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