GENERAL INFO

Title: 000131064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1048.06027121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3364 -0.4244 0.0014 2.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6780 -126.0715 -126.6254 -3.8472 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1048.06026288 Eh
Zero-point correction 0.267463 Eh
Thermal correction to Energy 0.285507 Eh
Thermal correction to Enthalpy 0.286451 Eh
Thermal correction to Gibbs Free Energy 0.218738 Eh
Sum of electronic and zero-point Energies -1047.792799 Eh
Sum of electronic and thermal Energies -1047.774756 Eh
Sum of electronic and thermal Enthalpies -1047.773812 Eh
Sum of electronic and thermal Free Energies -1047.841525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3397 -0.4059 -0.0014 2.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8867 -126.1130 -126.6252 3.9319 0.0001 -0.0001

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