GENERAL INFO

Title: 000015592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11331
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: -440.621918270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6092 -0.0854 -0.0001 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8827 -53.3168 -68.6686 0.2786 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -440.621883042 Eh
Zero-point correction 0.160439 Eh
Thermal correction to Energy 0.168922 Eh
Thermal correction to Enthalpy 0.169866 Eh
Thermal correction to Gibbs Free Energy 0.127208 Eh
Sum of electronic and zero-point Energies -440.461444 Eh
Sum of electronic and thermal Energies -440.452961 Eh
Sum of electronic and thermal Enthalpies -440.452017 Eh
Sum of electronic and thermal Free Energies -440.494675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5950 0.2857 -0.0001 2.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7307 -53.3699 -68.6678 -0.7254 -0.0001 0.0001

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