GENERAL INFO

Title: 000296492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O5
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: -1410.58496294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0212 0.4016 1.4461 6.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4083 -127.6282 -122.5586 2.1427 1.8553 -7.9044

JOB |

Energies

Energy Value Units
SCF Done: -1410.58497672 Eh
Zero-point correction 0.260486 Eh
Thermal correction to Energy 0.282503 Eh
Thermal correction to Enthalpy 0.283447 Eh
Thermal correction to Gibbs Free Energy 0.206908 Eh
Sum of electronic and zero-point Energies -1410.324491 Eh
Sum of electronic and thermal Energies -1410.302473 Eh
Sum of electronic and thermal Enthalpies -1410.301529 Eh
Sum of electronic and thermal Free Energies -1410.378069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0339 1.0651 0.9798 6.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0129 -129.8704 -120.1784 3.2128 2.3608 -6.4651

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