GENERAL INFO

Title: 000232793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO4
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: -1318.36611472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5619 -1.7190 1.4217 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8041 -112.5605 -115.8858 -3.2858 -3.1310 -4.0726

JOB |

Energies

Energy Value Units
SCF Done: -1318.36602655 Eh
Zero-point correction 0.249293 Eh
Thermal correction to Energy 0.267743 Eh
Thermal correction to Enthalpy 0.268687 Eh
Thermal correction to Gibbs Free Energy 0.199284 Eh
Sum of electronic and zero-point Energies -1318.116733 Eh
Sum of electronic and thermal Energies -1318.098284 Eh
Sum of electronic and thermal Enthalpies -1318.097340 Eh
Sum of electronic and thermal Free Energies -1318.166742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8458 1.1369 1.2607 4.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6518 -114.2448 -114.6687 -5.2324 1.5207 4.2720

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