GENERAL INFO

Title: 000174802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 1 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: -1396.81606047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5041 1.6186 -1.4734 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4665 -129.4888 -131.3518 -4.8844 3.8444 0.6519

JOB |

Energies

Energy Value Units
SCF Done: -1396.81604419 Eh
Zero-point correction 0.303506 Eh
Thermal correction to Energy 0.325832 Eh
Thermal correction to Enthalpy 0.326776 Eh
Thermal correction to Gibbs Free Energy 0.249213 Eh
Sum of electronic and zero-point Energies -1396.512538 Eh
Sum of electronic and thermal Energies -1396.490212 Eh
Sum of electronic and thermal Enthalpies -1396.489268 Eh
Sum of electronic and thermal Free Energies -1396.566831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4546 -2.0667 0.7540 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8569 -128.7825 -130.7995 6.6204 -1.5097 1.1099

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