GENERAL INFO

Title: 000123043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -554.798318326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3947 0.1132 0.0001 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1933 -65.9174 -86.8093 -0.9912 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.798318234 Eh
Zero-point correction 0.179580 Eh
Thermal correction to Energy 0.189059 Eh
Thermal correction to Enthalpy 0.190004 Eh
Thermal correction to Gibbs Free Energy 0.144662 Eh
Sum of electronic and zero-point Energies -554.618739 Eh
Sum of electronic and thermal Energies -554.609259 Eh
Sum of electronic and thermal Enthalpies -554.608315 Eh
Sum of electronic and thermal Free Energies -554.653657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3948 0.1124 0.0001 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2583 -65.9151 -86.8093 -0.9600 0.0000 0.0000

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