GENERAL INFO

Title: 000151373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 7
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: -881.589715893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.3880 0.0005 4.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4831 -104.3966 -116.5255 0.0025 -0.3764 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -881.589717116 Eh
Zero-point correction 0.182399 Eh
Thermal correction to Energy 0.197754 Eh
Thermal correction to Enthalpy 0.198698 Eh
Thermal correction to Gibbs Free Energy 0.138916 Eh
Sum of electronic and zero-point Energies -881.407319 Eh
Sum of electronic and thermal Energies -881.391963 Eh
Sum of electronic and thermal Enthalpies -881.391019 Eh
Sum of electronic and thermal Free Energies -881.450802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.3880 0.0012 4.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4899 -104.8644 -116.5188 -0.0022 0.0021 0.0010

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