GENERAL INFO

Title: 000147337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 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: -1200.23505871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5136 -2.3071 -1.4962 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7325 -136.0310 -165.4548 -0.8867 -9.9891 2.1123

JOB |

Energies

Energy Value Units
SCF Done: -1200.23507093 Eh
Zero-point correction 0.291038 Eh
Thermal correction to Energy 0.311739 Eh
Thermal correction to Enthalpy 0.312683 Eh
Thermal correction to Gibbs Free Energy 0.241086 Eh
Sum of electronic and zero-point Energies -1199.944033 Eh
Sum of electronic and thermal Energies -1199.923332 Eh
Sum of electronic and thermal Enthalpies -1199.922388 Eh
Sum of electronic and thermal Free Energies -1199.993985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5909 2.2461 -1.3458 5.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5689 -135.7594 -164.9426 -0.5618 10.0493 -1.8382

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