GENERAL INFO

Title: 000151554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 5
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: -1468.43667480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5677 0.0336 0.9049 1.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6880 -137.6163 -141.2038 -0.6020 0.2719 0.2024

JOB |

Energies

Energy Value Units
SCF Done: -1468.43671228 Eh
Zero-point correction 0.244718 Eh
Thermal correction to Energy 0.264196 Eh
Thermal correction to Enthalpy 0.265140 Eh
Thermal correction to Gibbs Free Energy 0.193909 Eh
Sum of electronic and zero-point Energies -1468.191994 Eh
Sum of electronic and thermal Energies -1468.172517 Eh
Sum of electronic and thermal Enthalpies -1468.171572 Eh
Sum of electronic and thermal Free Energies -1468.242804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5326 0.9265 0.0136 1.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0179 -140.9150 -137.6612 -0.0882 0.0731 0.1063

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