GENERAL INFO

Title: 000224383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N
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: -671.371524573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4210 3.1070 -0.1809 3.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9689 -80.4112 -105.8837 -2.7905 0.8351 -0.3043

JOB |

Energies

Energy Value Units
SCF Done: -671.371527572 Eh
Zero-point correction 0.242719 Eh
Thermal correction to Energy 0.254972 Eh
Thermal correction to Enthalpy 0.255916 Eh
Thermal correction to Gibbs Free Energy 0.204504 Eh
Sum of electronic and zero-point Energies -671.128809 Eh
Sum of electronic and thermal Energies -671.116556 Eh
Sum of electronic and thermal Enthalpies -671.115612 Eh
Sum of electronic and thermal Free Energies -671.167023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4056 3.1085 -0.1883 3.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9810 -80.6266 -105.8833 -2.7707 0.8096 -0.3825

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