GENERAL INFO

Title: 000175903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 6
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: -1174.86726539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5485 4.0260 -0.7939 4.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7192 -127.0044 -159.9125 -0.0157 -1.9788 6.5677

JOB |

Energies

Energy Value Units
SCF Done: -1174.86725570 Eh
Zero-point correction 0.233851 Eh
Thermal correction to Energy 0.252497 Eh
Thermal correction to Enthalpy 0.253442 Eh
Thermal correction to Gibbs Free Energy 0.186678 Eh
Sum of electronic and zero-point Energies -1174.633405 Eh
Sum of electronic and thermal Energies -1174.614758 Eh
Sum of electronic and thermal Enthalpies -1174.613814 Eh
Sum of electronic and thermal Free Energies -1174.680578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1100 4.0888 0.6401 4.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8432 -126.6209 -159.3633 1.5817 0.9704 -7.9134

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