GENERAL INFO

Title: 000093671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 1 O 5
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: -1354.27494601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8364 1.5513 -2.9656 3.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4412 -109.0616 -125.2966 6.4067 -10.2514 1.3814

JOB |

Energies

Energy Value Units
SCF Done: -1354.27497871 Eh
Zero-point correction 0.226038 Eh
Thermal correction to Energy 0.243952 Eh
Thermal correction to Enthalpy 0.244896 Eh
Thermal correction to Gibbs Free Energy 0.176524 Eh
Sum of electronic and zero-point Energies -1354.048940 Eh
Sum of electronic and thermal Energies -1354.031027 Eh
Sum of electronic and thermal Enthalpies -1354.030082 Eh
Sum of electronic and thermal Free Energies -1354.098455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8023 -1.6088 -2.9557 3.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6970 -109.6318 -124.8664 7.7850 10.6920 -2.2502

Report data Creative Commons License
This HTML file Creative Commons License