GENERAL INFO

Title: 000276804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2NO4
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: -1778.92663118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1970 1.0546 3.4419 4.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0425 -120.6307 -132.6112 9.5793 -6.7486 -1.0454

JOB |

Energies

Energy Value Units
SCF Done: -1778.92662237 Eh
Zero-point correction 0.261318 Eh
Thermal correction to Energy 0.283050 Eh
Thermal correction to Enthalpy 0.283994 Eh
Thermal correction to Gibbs Free Energy 0.207542 Eh
Sum of electronic and zero-point Energies -1778.665305 Eh
Sum of electronic and thermal Energies -1778.643572 Eh
Sum of electronic and thermal Enthalpies -1778.642628 Eh
Sum of electronic and thermal Free Energies -1778.719080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3415 -0.6050 3.4549 4.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3465 -121.6232 -131.6355 10.3226 4.7525 0.4223

Report data Creative Commons License
This HTML file Creative Commons License