GENERAL INFO

Title: 000009173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -708.231648969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5999 2.0876 0.0000 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5900 -90.8871 -111.1548 -10.0212 -0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -708.231647945 Eh
Zero-point correction 0.225616 Eh
Thermal correction to Energy 0.237838 Eh
Thermal correction to Enthalpy 0.238782 Eh
Thermal correction to Gibbs Free Energy 0.187065 Eh
Sum of electronic and zero-point Energies -708.006032 Eh
Sum of electronic and thermal Energies -707.993810 Eh
Sum of electronic and thermal Enthalpies -707.992866 Eh
Sum of electronic and thermal Free Energies -708.044583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5871 2.0974 0.0000 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4798 -91.0380 -111.1549 10.0438 -0.0007 0.0003

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