GENERAL INFO

Title: 000095355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -948.530448492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6382 -3.8346 -0.7439 8.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7947 -121.4087 -116.6409 2.8102 2.7742 1.6645

JOB |

Energies

Energy Value Units
SCF Done: -948.530474161 Eh
Zero-point correction 0.213564 Eh
Thermal correction to Energy 0.230344 Eh
Thermal correction to Enthalpy 0.231288 Eh
Thermal correction to Gibbs Free Energy 0.166166 Eh
Sum of electronic and zero-point Energies -948.316910 Eh
Sum of electronic and thermal Energies -948.300130 Eh
Sum of electronic and thermal Enthalpies -948.299186 Eh
Sum of electronic and thermal Free Energies -948.364308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7638 -3.6374 -0.3030 8.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7805 -119.8653 -117.9802 -4.5846 2.2689 -2.9496

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