GENERAL INFO

Title: 000067029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38939
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: -818.318514102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9250 -0.0050 0.0009 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2547 -105.3992 -107.2067 0.4009 0.0064 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -818.318514094 Eh
Zero-point correction 0.197204 Eh
Thermal correction to Energy 0.211138 Eh
Thermal correction to Enthalpy 0.212082 Eh
Thermal correction to Gibbs Free Energy 0.157022 Eh
Sum of electronic and zero-point Energies -818.121310 Eh
Sum of electronic and thermal Energies -818.107376 Eh
Sum of electronic and thermal Enthalpies -818.106432 Eh
Sum of electronic and thermal Free Energies -818.161492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9250 -0.0040 0.0009 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7889 -105.3989 -107.2067 0.4128 0.0066 -0.0061

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