GENERAL INFO

Title: 000151853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -1065.15238729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8637 -0.7046 2.3789 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5591 -129.4294 -141.3680 19.5217 -15.5467 5.2276

JOB |

Energies

Energy Value Units
SCF Done: -1065.15239747 Eh
Zero-point correction 0.275473 Eh
Thermal correction to Energy 0.295614 Eh
Thermal correction to Enthalpy 0.296558 Eh
Thermal correction to Gibbs Free Energy 0.225616 Eh
Sum of electronic and zero-point Energies -1064.876924 Eh
Sum of electronic and thermal Energies -1064.856783 Eh
Sum of electronic and thermal Enthalpies -1064.855839 Eh
Sum of electronic and thermal Free Energies -1064.926782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8678 1.5154 -1.9607 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1519 -134.2488 -135.8769 -23.1524 7.5984 7.2588

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