GENERAL INFO

Title: 000186389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 3 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: -1504.07438677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8984 -4.0664 0.1132 5.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6199 -147.9805 -162.4238 -2.8389 20.6551 13.4909

JOB |

Energies

Energy Value Units
SCF Done: -1504.07435917 Eh
Zero-point correction 0.284633 Eh
Thermal correction to Energy 0.307519 Eh
Thermal correction to Enthalpy 0.308463 Eh
Thermal correction to Gibbs Free Energy 0.227611 Eh
Sum of electronic and zero-point Energies -1503.789726 Eh
Sum of electronic and thermal Energies -1503.766841 Eh
Sum of electronic and thermal Enthalpies -1503.765896 Eh
Sum of electronic and thermal Free Energies -1503.846748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8732 -3.0425 2.7358 5.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3848 -163.7596 -137.6460 27.1188 12.6159 3.6737

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