GENERAL INFO

Title: 000015351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.177633059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -0.9701 1.4831 1.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4024 -78.1492 -79.3949 0.0225 -0.0704 -5.0950

JOB |

Energies

Energy Value Units
SCF Done: -595.177692108 Eh
Zero-point correction 0.227987 Eh
Thermal correction to Energy 0.239991 Eh
Thermal correction to Enthalpy 0.240935 Eh
Thermal correction to Gibbs Free Energy 0.187916 Eh
Sum of electronic and zero-point Energies -594.949705 Eh
Sum of electronic and thermal Energies -594.937702 Eh
Sum of electronic and thermal Enthalpies -594.936757 Eh
Sum of electronic and thermal Free Energies -594.989776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 1.2650 1.2403 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4000 -76.1012 -81.4460 0.0598 0.1543 4.3647

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