GENERAL INFO

Title: 000155453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 N 2 O 3
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: -1795.95049613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8216 -1.0128 -0.0544 2.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8532 -146.5174 -136.1021 -2.6751 -0.1202 -3.5446

JOB |

Energies

Energy Value Units
SCF Done: -1795.95052638 Eh
Zero-point correction 0.257995 Eh
Thermal correction to Energy 0.278749 Eh
Thermal correction to Enthalpy 0.279693 Eh
Thermal correction to Gibbs Free Energy 0.206294 Eh
Sum of electronic and zero-point Energies -1795.692532 Eh
Sum of electronic and thermal Energies -1795.671777 Eh
Sum of electronic and thermal Enthalpies -1795.670833 Eh
Sum of electronic and thermal Free Energies -1795.744232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8179 1.0050 0.1804 2.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5298 -145.7624 -137.0584 2.8593 0.3836 -4.6852

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