GENERAL INFO

Title: 000008596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -516.712689930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2345 -2.1740 -2.4993 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1749 -69.8607 -79.8343 -9.2278 -11.7586 -5.4192

JOB |

Energies

Energy Value Units
SCF Done: -516.712660065 Eh
Zero-point correction 0.171306 Eh
Thermal correction to Energy 0.181457 Eh
Thermal correction to Enthalpy 0.182401 Eh
Thermal correction to Gibbs Free Energy 0.135065 Eh
Sum of electronic and zero-point Energies -516.541354 Eh
Sum of electronic and thermal Energies -516.531203 Eh
Sum of electronic and thermal Enthalpies -516.530259 Eh
Sum of electronic and thermal Free Energies -516.577595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2746 2.0335 -2.5796 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4935 -68.3203 -81.1455 -8.6078 11.7991 5.1569

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