GENERAL INFO

Title: 000045095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1818.17160313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5668 -0.3436 -1.2403 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4496 -135.2400 -146.1414 6.3787 15.3313 -4.6898

JOB |

Energies

Energy Value Units
SCF Done: -1818.17159419 Eh
Zero-point correction 0.289650 Eh
Thermal correction to Energy 0.312386 Eh
Thermal correction to Enthalpy 0.313330 Eh
Thermal correction to Gibbs Free Energy 0.232431 Eh
Sum of electronic and zero-point Energies -1817.881945 Eh
Sum of electronic and thermal Energies -1817.859208 Eh
Sum of electronic and thermal Enthalpies -1817.858264 Eh
Sum of electronic and thermal Free Energies -1817.939164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8368 -0.3972 0.7609 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2417 -135.3354 -138.2554 -9.0970 11.6727 3.0710

Report data Creative Commons License
This HTML file Creative Commons License