GENERAL INFO

Title: 000247633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N
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: -1554.41205397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5267 3.7139 1.0418 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8278 -121.4329 -112.1610 2.0939 -2.3202 4.0370

JOB |

Energies

Energy Value Units
SCF Done: -1554.41201519 Eh
Zero-point correction 0.258176 Eh
Thermal correction to Energy 0.275247 Eh
Thermal correction to Enthalpy 0.276191 Eh
Thermal correction to Gibbs Free Energy 0.210001 Eh
Sum of electronic and zero-point Energies -1554.153839 Eh
Sum of electronic and thermal Energies -1554.136768 Eh
Sum of electronic and thermal Enthalpies -1554.135824 Eh
Sum of electronic and thermal Free Energies -1554.202014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5760 3.8151 0.5172 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0006 -118.0468 -113.0825 2.5568 -0.1193 5.0992

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