GENERAL INFO

Title: 000256911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8N2O2
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: -873.321865049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8145 -6.8735 -0.0490 7.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5664 -124.5199 -115.4497 11.4534 0.0418 -0.0902

JOB |

Energies

Energy Value Units
SCF Done: -873.321843316 Eh
Zero-point correction 0.197596 Eh
Thermal correction to Energy 0.211605 Eh
Thermal correction to Enthalpy 0.212549 Eh
Thermal correction to Gibbs Free Energy 0.155853 Eh
Sum of electronic and zero-point Energies -873.124248 Eh
Sum of electronic and thermal Energies -873.110238 Eh
Sum of electronic and thermal Enthalpies -873.109294 Eh
Sum of electronic and thermal Free Energies -873.165991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9090 -6.8341 0.0000 7.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8061 -124.0553 -115.4484 -11.8562 -0.0058 -0.0032

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