GENERAL INFO

Title: 000290517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N
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: -784.364781477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0949 2.0762 -0.0001 2.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4184 -103.1598 -122.1408 -8.7393 0.0017 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -784.364780049 Eh
Zero-point correction 0.238441 Eh
Thermal correction to Energy 0.251252 Eh
Thermal correction to Enthalpy 0.252196 Eh
Thermal correction to Gibbs Free Energy 0.199620 Eh
Sum of electronic and zero-point Energies -784.126339 Eh
Sum of electronic and thermal Energies -784.113528 Eh
Sum of electronic and thermal Enthalpies -784.112584 Eh
Sum of electronic and thermal Free Energies -784.165160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0937 -2.0774 0.0001 2.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4673 -103.2073 -122.1408 8.7842 -0.0019 -0.0022

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