GENERAL INFO

Title: 000241519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146425
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: -495.910554490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2823 -1.5450 0.0269 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6279 -65.9632 -72.9207 1.3378 0.0698 -0.2008

JOB |

Energies

Energy Value Units
SCF Done: -495.910544115 Eh
Zero-point correction 0.175202 Eh
Thermal correction to Energy 0.185410 Eh
Thermal correction to Enthalpy 0.186354 Eh
Thermal correction to Gibbs Free Energy 0.139646 Eh
Sum of electronic and zero-point Energies -495.735343 Eh
Sum of electronic and thermal Energies -495.725134 Eh
Sum of electronic and thermal Enthalpies -495.724190 Eh
Sum of electronic and thermal Free Energies -495.770898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3287 1.4742 0.0003 2.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2975 -66.1337 -72.9276 1.2643 0.0011 -0.0051

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