GENERAL INFO

Title: 000296200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186406
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: -533.920948439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4575 1.9675 -0.2306 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4442 -66.3943 -83.0507 10.2641 -1.4022 -0.2206

JOB |

Energies

Energy Value Units
SCF Done: -533.920947427 Eh
Zero-point correction 0.181568 Eh
Thermal correction to Energy 0.192239 Eh
Thermal correction to Enthalpy 0.193183 Eh
Thermal correction to Gibbs Free Energy 0.142956 Eh
Sum of electronic and zero-point Energies -533.739379 Eh
Sum of electronic and thermal Energies -533.728709 Eh
Sum of electronic and thermal Enthalpies -533.727765 Eh
Sum of electronic and thermal Free Energies -533.777991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4601 1.9665 -0.1988 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4138 -66.3953 -83.0608 10.2741 -1.2725 0.1051

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