GENERAL INFO

Title: 000272897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO4
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: -1201.31674243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5149 -0.4388 0.0828 6.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3284 -134.3083 -157.0042 8.5171 19.2033 -4.8191

JOB |

Energies

Energy Value Units
SCF Done: -1201.31675023 Eh
Zero-point correction 0.310076 Eh
Thermal correction to Energy 0.332656 Eh
Thermal correction to Enthalpy 0.333600 Eh
Thermal correction to Gibbs Free Energy 0.253697 Eh
Sum of electronic and zero-point Energies -1201.006674 Eh
Sum of electronic and thermal Energies -1200.984094 Eh
Sum of electronic and thermal Enthalpies -1200.983150 Eh
Sum of electronic and thermal Free Energies -1201.063053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5172 -0.4096 0.0395 6.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6465 -134.6512 -156.4162 9.3117 18.6229 -5.4181

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