GENERAL INFO

Title: 000084121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1
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: -402.509107086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0744 -1.2063 0.0436 2.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8207 -51.9844 -64.8727 3.7937 -0.3650 -0.7015

JOB |

Energies

Energy Value Units
SCF Done: -402.509104571 Eh
Zero-point correction 0.151511 Eh
Thermal correction to Energy 0.160570 Eh
Thermal correction to Enthalpy 0.161514 Eh
Thermal correction to Gibbs Free Energy 0.117123 Eh
Sum of electronic and zero-point Energies -402.357593 Eh
Sum of electronic and thermal Energies -402.348534 Eh
Sum of electronic and thermal Enthalpies -402.347590 Eh
Sum of electronic and thermal Free Energies -402.391981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0656 -1.2220 -0.0007 2.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7827 -52.0376 -64.9128 -3.8493 0.0132 0.0112

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