GENERAL INFO

Title: 000136032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -439.407852491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6293 0.0207 0.0002 0.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8682 -55.1576 -69.7296 -0.1007 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -439.407850656 Eh
Zero-point correction 0.139497 Eh
Thermal correction to Energy 0.146502 Eh
Thermal correction to Enthalpy 0.147446 Eh
Thermal correction to Gibbs Free Energy 0.107909 Eh
Sum of electronic and zero-point Energies -439.268353 Eh
Sum of electronic and thermal Energies -439.261349 Eh
Sum of electronic and thermal Enthalpies -439.260405 Eh
Sum of electronic and thermal Free Energies -439.299942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6296 -0.0044 0.0002 0.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8771 -55.1636 -69.7296 -0.0460 -0.0002 0.0001

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