GENERAL INFO

Title: 000042343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 O 4
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: -1468.05331971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4633 -2.1569 2.0028 3.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2449 -153.1212 -135.2059 -15.9194 -4.7149 -7.0105

JOB |

Energies

Energy Value Units
SCF Done: -1468.05324808 Eh
Zero-point correction 0.309810 Eh
Thermal correction to Energy 0.331826 Eh
Thermal correction to Enthalpy 0.332770 Eh
Thermal correction to Gibbs Free Energy 0.257956 Eh
Sum of electronic and zero-point Energies -1467.743438 Eh
Sum of electronic and thermal Energies -1467.721423 Eh
Sum of electronic and thermal Enthalpies -1467.720478 Eh
Sum of electronic and thermal Free Energies -1467.795292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8793 -2.7929 1.8441 3.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0505 -160.3810 -136.0127 -11.0592 -3.3451 -9.1404

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