GENERAL INFO

Title: 000125389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -686.586979503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2881 -0.0004 -0.0475 9.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6553 -63.2034 -99.6182 -0.0029 -0.2261 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -686.586979591 Eh
Zero-point correction 0.220803 Eh
Thermal correction to Energy 0.232840 Eh
Thermal correction to Enthalpy 0.233784 Eh
Thermal correction to Gibbs Free Energy 0.182553 Eh
Sum of electronic and zero-point Energies -686.366176 Eh
Sum of electronic and thermal Energies -686.354140 Eh
Sum of electronic and thermal Enthalpies -686.353196 Eh
Sum of electronic and thermal Free Energies -686.404427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8176 -0.0001 0.0652 8.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4293 -63.2034 -99.6174 0.0024 -0.2949 0.0000

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