GENERAL INFO

Title: 000088253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1162.26225927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 -0.1872 0.9501 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1866 -136.0661 -149.0114 -16.7886 -1.0617 -3.1116

JOB |

Energies

Energy Value Units
SCF Done: -1162.26227248 Eh
Zero-point correction 0.286082 Eh
Thermal correction to Energy 0.306123 Eh
Thermal correction to Enthalpy 0.307068 Eh
Thermal correction to Gibbs Free Energy 0.236620 Eh
Sum of electronic and zero-point Energies -1161.976190 Eh
Sum of electronic and thermal Energies -1161.956149 Eh
Sum of electronic and thermal Enthalpies -1161.955205 Eh
Sum of electronic and thermal Free Energies -1162.025652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4102 0.2674 0.9307 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8925 -135.3311 -149.3065 -16.9323 2.1359 2.3683

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