GENERAL INFO

Title: 000032463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19540
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: -784.364733118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1225 2.5049 0.0000 2.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7582 -106.1575 -122.1514 -5.0277 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -784.364750565 Eh
Zero-point correction 0.238466 Eh
Thermal correction to Energy 0.251285 Eh
Thermal correction to Enthalpy 0.252229 Eh
Thermal correction to Gibbs Free Energy 0.199627 Eh
Sum of electronic and zero-point Energies -784.126284 Eh
Sum of electronic and thermal Energies -784.113466 Eh
Sum of electronic and thermal Enthalpies -784.112522 Eh
Sum of electronic and thermal Free Energies -784.165124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 2.5116 0.0000 2.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7270 -106.2377 -122.1518 4.9787 0.0000 0.0000

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