GENERAL INFO

Title: 000246407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2
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: -457.799083987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4345 2.8974 -2.3469 3.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6666 -59.9641 -69.6306 8.6296 -10.0973 5.7432

JOB |

Energies

Energy Value Units
SCF Done: -457.799078625 Eh
Zero-point correction 0.168963 Eh
Thermal correction to Energy 0.179359 Eh
Thermal correction to Enthalpy 0.180303 Eh
Thermal correction to Gibbs Free Energy 0.132110 Eh
Sum of electronic and zero-point Energies -457.630115 Eh
Sum of electronic and thermal Energies -457.619720 Eh
Sum of electronic and thermal Enthalpies -457.618776 Eh
Sum of electronic and thermal Free Energies -457.666968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3066 2.8444 -2.4306 3.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9734 -61.0447 -69.6568 8.8010 -10.0352 6.0727

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