GENERAL INFO

Title: 000035452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1259.24825963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9377 -3.0884 -3.7748 4.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6634 -107.9357 -111.6703 11.9446 20.1097 9.9117

JOB |

Energies

Energy Value Units
SCF Done: -1259.24827324 Eh
Zero-point correction 0.235127 Eh
Thermal correction to Energy 0.253204 Eh
Thermal correction to Enthalpy 0.254149 Eh
Thermal correction to Gibbs Free Energy 0.184130 Eh
Sum of electronic and zero-point Energies -1259.013146 Eh
Sum of electronic and thermal Energies -1258.995069 Eh
Sum of electronic and thermal Enthalpies -1258.994125 Eh
Sum of electronic and thermal Free Energies -1259.064143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9772 -3.8237 -3.0151 4.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6439 -104.8469 -116.4418 16.9574 17.9970 7.4868

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