GENERAL INFO

Title: 000246888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClN
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: -1246.05809645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 1.2213 -1.4041 1.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1274 -142.2716 -127.3686 3.9995 0.5141 -1.1529

JOB |

Energies

Energy Value Units
SCF Done: -1246.05806806 Eh
Zero-point correction 0.269178 Eh
Thermal correction to Energy 0.286422 Eh
Thermal correction to Enthalpy 0.287367 Eh
Thermal correction to Gibbs Free Energy 0.221772 Eh
Sum of electronic and zero-point Energies -1245.788890 Eh
Sum of electronic and thermal Energies -1245.771646 Eh
Sum of electronic and thermal Enthalpies -1245.770702 Eh
Sum of electronic and thermal Free Energies -1245.836296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 -1.2048 -1.4670 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2730 -141.7800 -127.1704 -7.6586 0.2455 -0.1523

Report data Creative Commons License
This HTML file Creative Commons License