GENERAL INFO

Title: 000238860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145146
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: -532.767310281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2116 4.5551 0.0001 4.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2449 -73.1024 -80.9701 -13.9380 0.0001 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -532.767338971 Eh
Zero-point correction 0.160181 Eh
Thermal correction to Energy 0.170396 Eh
Thermal correction to Enthalpy 0.171340 Eh
Thermal correction to Gibbs Free Energy 0.124711 Eh
Sum of electronic and zero-point Energies -532.607158 Eh
Sum of electronic and thermal Energies -532.596943 Eh
Sum of electronic and thermal Enthalpies -532.595999 Eh
Sum of electronic and thermal Free Energies -532.642628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -4.5600 0.0001 4.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9141 -74.7197 -80.9700 -13.1301 -0.0001 0.0011

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