GENERAL INFO

Title: 000068794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 1 O 3
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: -1321.69576058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6739 6.0477 -2.1653 6.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0661 -125.4178 -130.3071 5.2730 2.3662 5.9051

JOB |

Energies

Energy Value Units
SCF Done: -1321.69561037 Eh
Zero-point correction 0.304257 Eh
Thermal correction to Energy 0.322831 Eh
Thermal correction to Enthalpy 0.323775 Eh
Thermal correction to Gibbs Free Energy 0.256613 Eh
Sum of electronic and zero-point Energies -1321.391353 Eh
Sum of electronic and thermal Energies -1321.372779 Eh
Sum of electronic and thermal Enthalpies -1321.371835 Eh
Sum of electronic and thermal Free Energies -1321.438997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 -5.9611 1.3446 6.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1286 -126.2095 -128.1182 -5.3693 -3.5037 6.0684

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