GENERAL INFO

Title: 000291391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3O
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: -1316.42283822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2917 -1.2627 -1.2835 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2040 -145.8752 -125.2109 -16.3848 -3.0475 -1.9378

JOB |

Energies

Energy Value Units
SCF Done: -1316.42283629 Eh
Zero-point correction 0.266498 Eh
Thermal correction to Energy 0.284552 Eh
Thermal correction to Enthalpy 0.285496 Eh
Thermal correction to Gibbs Free Energy 0.219143 Eh
Sum of electronic and zero-point Energies -1316.156339 Eh
Sum of electronic and thermal Energies -1316.138284 Eh
Sum of electronic and thermal Enthalpies -1316.137340 Eh
Sum of electronic and thermal Free Energies -1316.203693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2210 1.4144 1.1916 2.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7602 -149.0367 -124.9168 13.4532 2.7098 -1.1037

Report data Creative Commons License
This HTML file Creative Commons License