GENERAL INFO

Title: 000019442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 4
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: -1333.31940523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 3.8884 -1.0418 4.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7637 -150.3958 -131.0459 -14.1430 -16.1833 -2.8116

JOB |

Energies

Energy Value Units
SCF Done: -1333.31936091 Eh
Zero-point correction 0.255634 Eh
Thermal correction to Energy 0.275588 Eh
Thermal correction to Enthalpy 0.276532 Eh
Thermal correction to Gibbs Free Energy 0.202743 Eh
Sum of electronic and zero-point Energies -1333.063727 Eh
Sum of electronic and thermal Energies -1333.043773 Eh
Sum of electronic and thermal Enthalpies -1333.042829 Eh
Sum of electronic and thermal Free Energies -1333.116618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7422 -3.2215 -2.2468 4.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9710 -151.2650 -129.8578 -19.2213 9.8424 -6.5269

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