GENERAL INFO

Title: 000056910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -971.608911451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6943 -4.4896 -0.0006 7.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9084 -124.3979 -121.8314 19.4868 0.0035 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -971.608936134 Eh
Zero-point correction 0.241088 Eh
Thermal correction to Energy 0.256840 Eh
Thermal correction to Enthalpy 0.257784 Eh
Thermal correction to Gibbs Free Energy 0.197047 Eh
Sum of electronic and zero-point Energies -971.367848 Eh
Sum of electronic and thermal Energies -971.352096 Eh
Sum of electronic and thermal Enthalpies -971.351152 Eh
Sum of electronic and thermal Free Energies -971.411889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8930 4.2255 0.0006 7.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9155 -122.3167 -121.8310 -18.8946 -0.0037 -0.0026

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