GENERAL INFO

Title: 000227985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N
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: -709.386473226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2382 1.2780 -0.2921 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5981 -93.4819 -109.3856 -8.2991 1.8741 -7.0796

JOB |

Energies

Energy Value Units
SCF Done: -709.386484096 Eh
Zero-point correction 0.245421 Eh
Thermal correction to Energy 0.259342 Eh
Thermal correction to Enthalpy 0.260286 Eh
Thermal correction to Gibbs Free Energy 0.203052 Eh
Sum of electronic and zero-point Energies -709.141063 Eh
Sum of electronic and thermal Energies -709.127142 Eh
Sum of electronic and thermal Enthalpies -709.126198 Eh
Sum of electronic and thermal Free Energies -709.183432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1737 -1.4594 0.0659 3.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9904 -91.9184 -111.7976 -8.9237 0.0071 2.5837

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