GENERAL INFO

Title: 000025757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -670.180367995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9829 2.0186 0.0038 2.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6500 -77.0641 -107.1607 7.7988 0.0164 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -670.180328381 Eh
Zero-point correction 0.219775 Eh
Thermal correction to Energy 0.231855 Eh
Thermal correction to Enthalpy 0.232799 Eh
Thermal correction to Gibbs Free Energy 0.182266 Eh
Sum of electronic and zero-point Energies -669.960553 Eh
Sum of electronic and thermal Energies -669.948473 Eh
Sum of electronic and thermal Enthalpies -669.947529 Eh
Sum of electronic and thermal Free Energies -669.998062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0690 -1.9302 0.0038 2.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1447 -77.8989 -107.1601 7.5871 -0.0171 -0.0158

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