GENERAL INFO

Title: 000296757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N
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: -440.578220923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4307 -2.7577 2.6587 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4760 -66.1743 -66.5704 -8.8788 7.0019 -1.7582

JOB |

Energies

Energy Value Units
SCF Done: -440.578213247 Eh
Zero-point correction 0.157155 Eh
Thermal correction to Energy 0.167315 Eh
Thermal correction to Enthalpy 0.168259 Eh
Thermal correction to Gibbs Free Energy 0.120493 Eh
Sum of electronic and zero-point Energies -440.421058 Eh
Sum of electronic and thermal Energies -440.410898 Eh
Sum of electronic and thermal Enthalpies -440.409954 Eh
Sum of electronic and thermal Free Energies -440.457721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3232 -3.8481 0.4015 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6485 -64.7777 -68.5808 10.7664 -1.0128 1.7839

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