GENERAL INFO

Title: 000252798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17Cl2N
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: -1669.81402693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3985 -0.6831 0.2075 0.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8837 -143.4018 -140.9318 2.5652 1.3727 -4.8499

JOB |

Energies

Energy Value Units
SCF Done: -1669.81403157 Eh
Zero-point correction 0.301650 Eh
Thermal correction to Energy 0.320408 Eh
Thermal correction to Enthalpy 0.321352 Eh
Thermal correction to Gibbs Free Energy 0.251726 Eh
Sum of electronic and zero-point Energies -1669.512382 Eh
Sum of electronic and thermal Energies -1669.493623 Eh
Sum of electronic and thermal Enthalpies -1669.492679 Eh
Sum of electronic and thermal Free Energies -1669.562305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3934 -0.6811 -0.2230 0.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4037 -143.4596 -140.6189 -3.2367 1.1994 4.7677

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