GENERAL INFO

Title: 000216375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126565
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: -784.337170078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5597 -1.5245 0.0000 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3191 -98.0867 -122.3427 -8.0426 -0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -784.337211373 Eh
Zero-point correction 0.237302 Eh
Thermal correction to Energy 0.250391 Eh
Thermal correction to Enthalpy 0.251335 Eh
Thermal correction to Gibbs Free Energy 0.198019 Eh
Sum of electronic and zero-point Energies -784.099909 Eh
Sum of electronic and thermal Energies -784.086821 Eh
Sum of electronic and thermal Enthalpies -784.085876 Eh
Sum of electronic and thermal Free Energies -784.139192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5874 -1.4957 0.0000 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6214 -97.8564 -122.3435 -8.0904 -0.0006 0.0005

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