GENERAL INFO

Title: 000164876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 O 4
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: -1046.81689475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8844 3.6229 0.2848 5.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0972 -119.3171 -133.9524 30.5305 1.6933 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1046.81687877 Eh
Zero-point correction 0.245067 Eh
Thermal correction to Energy 0.263136 Eh
Thermal correction to Enthalpy 0.264081 Eh
Thermal correction to Gibbs Free Energy 0.195816 Eh
Sum of electronic and zero-point Energies -1046.571812 Eh
Sum of electronic and thermal Energies -1046.553742 Eh
Sum of electronic and thermal Enthalpies -1046.552798 Eh
Sum of electronic and thermal Free Energies -1046.621063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8563 3.6638 -0.0126 5.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1960 -119.3874 -133.9062 30.8205 -0.4443 -0.2905

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