GENERAL INFO

Title: 000168173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -784.362240257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0344 2.2184 0.0000 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7919 -103.2568 -122.1555 -1.5518 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -784.362241063 Eh
Zero-point correction 0.238639 Eh
Thermal correction to Energy 0.251478 Eh
Thermal correction to Enthalpy 0.252422 Eh
Thermal correction to Gibbs Free Energy 0.199683 Eh
Sum of electronic and zero-point Energies -784.123602 Eh
Sum of electronic and thermal Energies -784.110763 Eh
Sum of electronic and thermal Enthalpies -784.109819 Eh
Sum of electronic and thermal Free Energies -784.162558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 2.2184 0.0000 2.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7857 -103.2804 -122.1555 -1.5219 0.0000 0.0001

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