GENERAL INFO

Title: 000099809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 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: -1299.71092112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8815 1.7816 -2.0231 3.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8069 -123.3156 -122.7486 -8.1856 3.3532 1.3963

JOB |

Energies

Energy Value Units
SCF Done: -1299.71092187 Eh
Zero-point correction 0.285191 Eh
Thermal correction to Energy 0.305502 Eh
Thermal correction to Enthalpy 0.306446 Eh
Thermal correction to Gibbs Free Energy 0.232992 Eh
Sum of electronic and zero-point Energies -1299.425731 Eh
Sum of electronic and thermal Energies -1299.405420 Eh
Sum of electronic and thermal Enthalpies -1299.404475 Eh
Sum of electronic and thermal Free Energies -1299.477929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4752 -0.2503 1.8520 3.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0605 -122.0751 -123.1619 2.7893 -0.8753 -0.6309

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