GENERAL INFO

Title: 000004041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1187.17051852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3214 -2.4534 -1.3369 3.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3672 -122.4630 -116.4629 -10.9145 -3.9143 -3.8167

JOB |

Energies

Energy Value Units
SCF Done: -1187.17052738 Eh
Zero-point correction 0.269483 Eh
Thermal correction to Energy 0.285585 Eh
Thermal correction to Enthalpy 0.286529 Eh
Thermal correction to Gibbs Free Energy 0.225572 Eh
Sum of electronic and zero-point Energies -1186.901044 Eh
Sum of electronic and thermal Energies -1186.884942 Eh
Sum of electronic and thermal Enthalpies -1186.883998 Eh
Sum of electronic and thermal Free Energies -1186.944956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2091 -2.6193 1.2053 3.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1903 -120.1427 -116.4626 12.2162 -3.2178 3.5129

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