GENERAL INFO

Title: 000030035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 2 O 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: -1723.14389139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9474 0.9350 -1.3322 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8788 -132.6636 -131.9985 4.8968 2.6776 1.2468

JOB |

Energies

Energy Value Units
SCF Done: -1723.14378922 Eh
Zero-point correction 0.301804 Eh
Thermal correction to Energy 0.320721 Eh
Thermal correction to Enthalpy 0.321665 Eh
Thermal correction to Gibbs Free Energy 0.251896 Eh
Sum of electronic and zero-point Energies -1722.841985 Eh
Sum of electronic and thermal Energies -1722.823068 Eh
Sum of electronic and thermal Enthalpies -1722.822124 Eh
Sum of electronic and thermal Free Energies -1722.891894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9808 1.5578 -0.3975 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9934 -132.9793 -131.6999 1.4417 5.4908 1.0737

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