GENERAL INFO

Title: 000012581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10795
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: -402.535937569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1852 -0.0514 -0.6028 4.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6325 -52.5833 -60.8375 -0.4120 0.7848 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -402.535937731 Eh
Zero-point correction 0.153082 Eh
Thermal correction to Energy 0.162127 Eh
Thermal correction to Enthalpy 0.163071 Eh
Thermal correction to Gibbs Free Energy 0.117695 Eh
Sum of electronic and zero-point Energies -402.382856 Eh
Sum of electronic and thermal Energies -402.373811 Eh
Sum of electronic and thermal Enthalpies -402.372867 Eh
Sum of electronic and thermal Free Energies -402.418243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1867 -0.0003 -0.5949 4.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7346 -52.5774 -60.8544 0.0045 -0.7660 0.0030

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