GENERAL INFO

Title: 000011927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -440.621345703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 -2.3334 -0.1081 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7518 -62.2166 -68.6504 -2.9747 0.0105 0.2502

JOB |

Energies

Energy Value Units
SCF Done: -440.621363420 Eh
Zero-point correction 0.160083 Eh
Thermal correction to Energy 0.168716 Eh
Thermal correction to Enthalpy 0.169660 Eh
Thermal correction to Gibbs Free Energy 0.126414 Eh
Sum of electronic and zero-point Energies -440.461281 Eh
Sum of electronic and thermal Energies -440.452647 Eh
Sum of electronic and thermal Enthalpies -440.451703 Eh
Sum of electronic and thermal Free Energies -440.494949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5728 2.3534 0.0008 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6661 -62.3495 -68.6616 -2.7934 -0.0009 0.0002

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