GENERAL INFO

Title: 000190283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -709.387983004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0672 -1.0027 0.7626 1.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5901 -93.6188 -109.7502 -1.7018 2.3029 -7.9481

JOB |

Energies

Energy Value Units
SCF Done: -709.388023511 Eh
Zero-point correction 0.245519 Eh
Thermal correction to Energy 0.259408 Eh
Thermal correction to Enthalpy 0.260353 Eh
Thermal correction to Gibbs Free Energy 0.203244 Eh
Sum of electronic and zero-point Energies -709.142504 Eh
Sum of electronic and thermal Energies -709.128615 Eh
Sum of electronic and thermal Enthalpies -709.127671 Eh
Sum of electronic and thermal Free Energies -709.184779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1195 1.1567 0.3656 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4424 -90.5144 -113.0344 -1.8609 -1.1330 0.8722

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