GENERAL INFO

Title: 000272424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171255
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: -532.725621180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3786 0.0004 -0.0003 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6175 -62.2242 -81.0700 -0.0030 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -532.725621179 Eh
Zero-point correction 0.158813 Eh
Thermal correction to Energy 0.168222 Eh
Thermal correction to Enthalpy 0.169166 Eh
Thermal correction to Gibbs Free Energy 0.123603 Eh
Sum of electronic and zero-point Energies -532.566808 Eh
Sum of electronic and thermal Energies -532.557399 Eh
Sum of electronic and thermal Enthalpies -532.556455 Eh
Sum of electronic and thermal Free Energies -532.602018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3786 0.0002 -0.0003 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2053 -62.2242 -81.0700 -0.0013 0.0000 -0.0004

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