GENERAL INFO

Title: 000264302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2
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: -532.742317941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0840 -0.5599 -0.2371 4.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9884 -71.7411 -76.0743 -9.6801 2.5954 -3.7627

JOB |

Energies

Energy Value Units
SCF Done: -532.742294696 Eh
Zero-point correction 0.158788 Eh
Thermal correction to Energy 0.168987 Eh
Thermal correction to Enthalpy 0.169931 Eh
Thermal correction to Gibbs Free Energy 0.121465 Eh
Sum of electronic and zero-point Energies -532.583507 Eh
Sum of electronic and thermal Energies -532.573308 Eh
Sum of electronic and thermal Enthalpies -532.572364 Eh
Sum of electronic and thermal Free Energies -532.620830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1287 0.0246 0.0007 4.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8409 -67.7212 -77.8916 -7.8008 -0.0106 -0.0030

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