GENERAL INFO

Title: 000047469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -633.297439357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 -1.6194 -0.0011 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1342 -82.8482 -93.3112 -4.6263 -0.0026 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -633.297432963 Eh
Zero-point correction 0.233650 Eh
Thermal correction to Energy 0.245116 Eh
Thermal correction to Enthalpy 0.246060 Eh
Thermal correction to Gibbs Free Energy 0.195911 Eh
Sum of electronic and zero-point Energies -633.063783 Eh
Sum of electronic and thermal Energies -633.052317 Eh
Sum of electronic and thermal Enthalpies -633.051373 Eh
Sum of electronic and thermal Free Energies -633.101522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9213 -1.6322 0.0017 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3133 -82.6474 -93.3112 4.6232 -0.0037 0.0072

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