GENERAL INFO

Title: 000178844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 N 2 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: -1452.11655872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4515 -3.3311 0.7587 3.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1492 -123.5841 -136.6950 5.2449 -1.3721 -2.7317

JOB |

Energies

Energy Value Units
SCF Done: -1452.11654179 Eh
Zero-point correction 0.318724 Eh
Thermal correction to Energy 0.342639 Eh
Thermal correction to Enthalpy 0.343583 Eh
Thermal correction to Gibbs Free Energy 0.261666 Eh
Sum of electronic and zero-point Energies -1451.797818 Eh
Sum of electronic and thermal Energies -1451.773903 Eh
Sum of electronic and thermal Enthalpies -1451.772959 Eh
Sum of electronic and thermal Free Energies -1451.854876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 3.3581 -0.0029 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4203 -121.1227 -137.2329 -1.6906 -0.1146 0.0306

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