GENERAL INFO

Title: prod2-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H10N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -403.346947155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6131 -0.1653 2.9797 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8661 -46.2066 -9.1161 1.0907 -3.2811 -0.2080

JOB |

Energies

Energy Value Units
SCF Done: -403.346947155 Eh
Zero-point correction 0.169728 Eh
Thermal correction to Energy 0.179159 Eh
Thermal correction to Enthalpy 0.180103 Eh
Thermal correction to Gibbs Free Energy 0.134030 Eh
Sum of electronic and zero-point Energies -403.177219 Eh
Sum of electronic and thermal Energies -403.167788 Eh
Sum of electronic and thermal Enthalpies -403.166844 Eh
Sum of electronic and thermal Free Energies -403.212917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6131 -0.1653 2.9797 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8661 -46.2066 -9.1161 1.0907 -3.2811 -0.2080

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