GENERAL INFO

Title: 000206807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2
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: -533.942008970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5421 2.2630 0.0122 2.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9111 -68.2622 -79.6932 -9.5415 -0.3241 -0.7680

JOB |

Energies

Energy Value Units
SCF Done: -533.942027253 Eh
Zero-point correction 0.184748 Eh
Thermal correction to Energy 0.194035 Eh
Thermal correction to Enthalpy 0.194979 Eh
Thermal correction to Gibbs Free Energy 0.150365 Eh
Sum of electronic and zero-point Energies -533.757279 Eh
Sum of electronic and thermal Energies -533.747992 Eh
Sum of electronic and thermal Enthalpies -533.747048 Eh
Sum of electronic and thermal Free Energies -533.791662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4431 2.2843 -0.0310 2.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0279 -69.1545 -79.6947 9.6268 -0.4905 0.4739

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