GENERAL INFO

Title: 000041225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 3
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: -818.300113097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 1.5767 -6.4255 7.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0261 -102.4156 -101.6495 1.4080 11.1894 -0.1287

JOB |

Energies

Energy Value Units
SCF Done: -818.300108786 Eh
Zero-point correction 0.196731 Eh
Thermal correction to Energy 0.210417 Eh
Thermal correction to Enthalpy 0.211361 Eh
Thermal correction to Gibbs Free Energy 0.155219 Eh
Sum of electronic and zero-point Energies -818.103377 Eh
Sum of electronic and thermal Energies -818.089692 Eh
Sum of electronic and thermal Enthalpies -818.088748 Eh
Sum of electronic and thermal Free Energies -818.144889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5904 -6.2995 -1.4552 7.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4866 -99.9018 -103.0247 -7.8752 -6.3298 0.1897

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