GENERAL INFO

Title: 000007060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3122
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: -440.624101563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0937 2.0209 0.0000 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4881 -59.6724 -68.6957 -2.7233 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -440.624120435 Eh
Zero-point correction 0.159937 Eh
Thermal correction to Energy 0.168590 Eh
Thermal correction to Enthalpy 0.169534 Eh
Thermal correction to Gibbs Free Energy 0.126206 Eh
Sum of electronic and zero-point Energies -440.464183 Eh
Sum of electronic and thermal Energies -440.455530 Eh
Sum of electronic and thermal Enthalpies -440.454586 Eh
Sum of electronic and thermal Free Energies -440.497914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1409 2.0182 -0.0001 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6007 -59.5298 -68.6962 -2.7568 -0.0003 0.0000

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