GENERAL INFO

Title: 000294513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN2O4
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: -1373.66785392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7927 -0.0091 1.7006 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6906 -116.1790 -126.6253 -4.1546 -4.6886 4.6969

JOB |

Energies

Energy Value Units
SCF Done: -1373.66782207 Eh
Zero-point correction 0.268066 Eh
Thermal correction to Energy 0.287048 Eh
Thermal correction to Enthalpy 0.287993 Eh
Thermal correction to Gibbs Free Energy 0.217433 Eh
Sum of electronic and zero-point Energies -1373.399756 Eh
Sum of electronic and thermal Energies -1373.380774 Eh
Sum of electronic and thermal Enthalpies -1373.379829 Eh
Sum of electronic and thermal Free Energies -1373.450389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6557 -0.3027 -1.8832 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2149 -118.5999 -126.7848 6.5834 6.2725 3.7117

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