GENERAL INFO

Title: 000036865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2
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: -1184.79467451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4161 -1.7380 0.2326 3.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2317 -114.0357 -119.4767 17.7716 8.5915 4.2331

JOB |

Energies

Energy Value Units
SCF Done: -1184.79467916 Eh
Zero-point correction 0.223744 Eh
Thermal correction to Energy 0.238751 Eh
Thermal correction to Enthalpy 0.239696 Eh
Thermal correction to Gibbs Free Energy 0.179755 Eh
Sum of electronic and zero-point Energies -1184.570935 Eh
Sum of electronic and thermal Energies -1184.555928 Eh
Sum of electronic and thermal Enthalpies -1184.554984 Eh
Sum of electronic and thermal Free Energies -1184.614924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5314 0.8888 -1.2194 3.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3767 -106.9801 -121.7568 -20.4547 2.1728 -0.2728

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