GENERAL INFO

Title: 000236745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO3
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: -1244.42447059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9259 -0.6157 -0.7418 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6117 -113.3667 -114.4275 -6.7005 4.0267 -2.1458

JOB |

Energies

Energy Value Units
SCF Done: -1244.42449555 Eh
Zero-point correction 0.269131 Eh
Thermal correction to Energy 0.287914 Eh
Thermal correction to Enthalpy 0.288859 Eh
Thermal correction to Gibbs Free Energy 0.217784 Eh
Sum of electronic and zero-point Energies -1244.155365 Eh
Sum of electronic and thermal Energies -1244.136581 Eh
Sum of electronic and thermal Enthalpies -1244.135637 Eh
Sum of electronic and thermal Free Energies -1244.206711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -0.7651 -0.6288 1.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6640 -114.6449 -113.9964 -6.1466 4.6215 -1.8176

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