GENERAL INFO

Title: 000037282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 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: -1280.28441936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2080 0.2095 -1.6109 2.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1150 -103.4501 -114.6316 12.4522 -5.7664 -9.0492

JOB |

Energies

Energy Value Units
SCF Done: -1280.28439392 Eh
Zero-point correction 0.245529 Eh
Thermal correction to Energy 0.263116 Eh
Thermal correction to Enthalpy 0.264060 Eh
Thermal correction to Gibbs Free Energy 0.196620 Eh
Sum of electronic and zero-point Energies -1280.038865 Eh
Sum of electronic and thermal Energies -1280.021278 Eh
Sum of electronic and thermal Enthalpies -1280.020334 Eh
Sum of electronic and thermal Free Energies -1280.087773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2874 0.0959 1.5067 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9804 -107.8063 -109.3038 -10.2079 8.8383 -10.6523

Report data Creative Commons License
This HTML file Creative Commons License