GENERAL INFO

Title: 000296983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N
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: -633.292960868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4202 -0.9081 -0.2254 1.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0582 -89.1199 -89.7443 1.9663 1.3170 -2.0962

JOB |

Energies

Energy Value Units
SCF Done: -633.292946581 Eh
Zero-point correction 0.235156 Eh
Thermal correction to Energy 0.247638 Eh
Thermal correction to Enthalpy 0.248582 Eh
Thermal correction to Gibbs Free Energy 0.194660 Eh
Sum of electronic and zero-point Energies -633.057791 Eh
Sum of electronic and thermal Energies -633.045309 Eh
Sum of electronic and thermal Enthalpies -633.044365 Eh
Sum of electronic and thermal Free Energies -633.098286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4758 -0.2985 0.7902 1.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6675 -87.5178 -91.6354 -0.6404 2.5120 -0.5696

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