GENERAL INFO

Title: 000149458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84085
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: -948.573519438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.7473 0.0190 0.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9283 -102.5915 -113.9772 -0.0189 -0.0623 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -948.573519936 Eh
Zero-point correction 0.216397 Eh
Thermal correction to Energy 0.231950 Eh
Thermal correction to Enthalpy 0.232894 Eh
Thermal correction to Gibbs Free Energy 0.172420 Eh
Sum of electronic and zero-point Energies -948.357123 Eh
Sum of electronic and thermal Energies -948.341570 Eh
Sum of electronic and thermal Enthalpies -948.340626 Eh
Sum of electronic and thermal Free Energies -948.401099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.7473 0.0189 0.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9280 -102.6153 -113.9774 -0.0129 -0.1458 -0.0051

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