GENERAL INFO

Title: 000210104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122541
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: -709.406337955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2049 -3.4685 -0.4573 3.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4662 -104.2430 -108.5447 -3.7196 -0.2794 -4.1590

JOB |

Energies

Energy Value Units
SCF Done: -709.406311529 Eh
Zero-point correction 0.248310 Eh
Thermal correction to Energy 0.260934 Eh
Thermal correction to Enthalpy 0.261878 Eh
Thermal correction to Gibbs Free Energy 0.209580 Eh
Sum of electronic and zero-point Energies -709.158001 Eh
Sum of electronic and thermal Energies -709.145378 Eh
Sum of electronic and thermal Enthalpies -709.144433 Eh
Sum of electronic and thermal Free Energies -709.196732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1773 -3.4552 -0.5587 3.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4170 -104.3421 -108.7851 -3.6532 -0.3002 -4.0622

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