GENERAL INFO

Title: 000138344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72206
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: -440.537283682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7125 0.0000 -1.5488 1.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8013 -56.9499 -69.4522 -0.0001 -2.8515 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -440.537284772 Eh
Zero-point correction 0.159579 Eh
Thermal correction to Energy 0.167643 Eh
Thermal correction to Enthalpy 0.168587 Eh
Thermal correction to Gibbs Free Energy 0.127175 Eh
Sum of electronic and zero-point Energies -440.377706 Eh
Sum of electronic and thermal Energies -440.369642 Eh
Sum of electronic and thermal Enthalpies -440.368698 Eh
Sum of electronic and thermal Free Energies -440.410110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7056 0.0000 -1.5519 1.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8057 -56.9499 -69.5114 0.0000 -2.8352 0.0000

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