GENERAL INFO

Title: 000145512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -594.016080269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6014 -3.9809 0.0012 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0040 -98.4216 -84.1608 3.2581 0.0007 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -594.016077915 Eh
Zero-point correction 0.203095 Eh
Thermal correction to Energy 0.215177 Eh
Thermal correction to Enthalpy 0.216121 Eh
Thermal correction to Gibbs Free Energy 0.164118 Eh
Sum of electronic and zero-point Energies -593.812983 Eh
Sum of electronic and thermal Energies -593.800901 Eh
Sum of electronic and thermal Enthalpies -593.799957 Eh
Sum of electronic and thermal Free Energies -593.851960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6442 -3.9743 0.0004 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8329 -98.7549 -84.1608 -3.2090 0.0018 0.0026

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