GENERAL INFO

Title: 000007059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3123
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: -440.621353958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4003 -2.3133 -0.0911 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3098 -61.0001 -68.6448 -5.0721 -0.2885 0.3284

JOB |

Energies

Energy Value Units
SCF Done: -440.621362463 Eh
Zero-point correction 0.160123 Eh
Thermal correction to Energy 0.168737 Eh
Thermal correction to Enthalpy 0.169681 Eh
Thermal correction to Gibbs Free Energy 0.126519 Eh
Sum of electronic and zero-point Energies -440.461239 Eh
Sum of electronic and thermal Energies -440.452625 Eh
Sum of electronic and thermal Enthalpies -440.451681 Eh
Sum of electronic and thermal Free Energies -440.494844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4381 -2.2918 0.0012 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6869 -60.9578 -68.6595 5.4136 0.0020 0.0014

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