GENERAL INFO

Title: 000093891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -672.525842154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3280 0.1068 -0.2922 6.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2563 -88.7700 -104.3896 -1.2475 2.3044 0.7173

JOB |

Energies

Energy Value Units
SCF Done: -672.525848414 Eh
Zero-point correction 0.259891 Eh
Thermal correction to Energy 0.275359 Eh
Thermal correction to Enthalpy 0.276303 Eh
Thermal correction to Gibbs Free Energy 0.214895 Eh
Sum of electronic and zero-point Energies -672.265958 Eh
Sum of electronic and thermal Energies -672.250489 Eh
Sum of electronic and thermal Enthalpies -672.249545 Eh
Sum of electronic and thermal Free Energies -672.310953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3262 0.1301 -0.3176 6.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3778 -88.8051 -104.3724 -1.4151 2.3929 0.9878

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