GENERAL INFO

Title: 000240539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2
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: -495.894890813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1821 2.2703 -2.2461 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8230 -67.9025 -69.1628 2.3583 -4.5508 2.4043

JOB |

Energies

Energy Value Units
SCF Done: -495.894905643 Eh
Zero-point correction 0.177290 Eh
Thermal correction to Energy 0.186149 Eh
Thermal correction to Enthalpy 0.187094 Eh
Thermal correction to Gibbs Free Energy 0.141831 Eh
Sum of electronic and zero-point Energies -495.717616 Eh
Sum of electronic and thermal Energies -495.708756 Eh
Sum of electronic and thermal Enthalpies -495.707812 Eh
Sum of electronic and thermal Free Energies -495.753075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4617 -1.2265 2.7198 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2492 -67.1922 -69.1485 3.3296 -3.5354 1.6678

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