GENERAL INFO

Title: 000078170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53359
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: -1280.26151538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7072 -3.2563 1.8731 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8821 -109.3080 -112.0923 4.7286 -4.1772 4.7527

JOB |

Energies

Energy Value Units
SCF Done: -1280.26149222 Eh
Zero-point correction 0.241634 Eh
Thermal correction to Energy 0.261040 Eh
Thermal correction to Enthalpy 0.261984 Eh
Thermal correction to Gibbs Free Energy 0.191450 Eh
Sum of electronic and zero-point Energies -1280.019858 Eh
Sum of electronic and thermal Energies -1280.000452 Eh
Sum of electronic and thermal Enthalpies -1279.999508 Eh
Sum of electronic and thermal Free Energies -1280.070042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0569 2.6032 2.1492 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2887 -107.2908 -112.6501 4.3624 7.0645 -3.0505

Report data Creative Commons License
This HTML file Creative Commons License