GENERAL INFO

Title: 000023886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 O 4
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: -1778.92174750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2793 1.3428 -0.1937 1.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8989 -138.7609 -129.0751 15.2859 2.7256 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -1778.92173842 Eh
Zero-point correction 0.261852 Eh
Thermal correction to Energy 0.283031 Eh
Thermal correction to Enthalpy 0.283975 Eh
Thermal correction to Gibbs Free Energy 0.208045 Eh
Sum of electronic and zero-point Energies -1778.659886 Eh
Sum of electronic and thermal Energies -1778.638707 Eh
Sum of electronic and thermal Enthalpies -1778.637763 Eh
Sum of electronic and thermal Free Energies -1778.713694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5577 -0.5024 0.8945 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8221 -128.6739 -132.4135 -10.4509 8.4074 1.5697

Report data Creative Commons License
This HTML file Creative Commons License