GENERAL INFO

Title: 000209787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1244.39377247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2664 -0.8172 0.5621 3.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9296 -102.6707 -108.5784 13.4519 -0.1154 7.8367

JOB |

Energies

Energy Value Units
SCF Done: -1244.39372581 Eh
Zero-point correction 0.269137 Eh
Thermal correction to Energy 0.287319 Eh
Thermal correction to Enthalpy 0.288264 Eh
Thermal correction to Gibbs Free Energy 0.219842 Eh
Sum of electronic and zero-point Energies -1244.124589 Eh
Sum of electronic and thermal Energies -1244.106406 Eh
Sum of electronic and thermal Enthalpies -1244.105462 Eh
Sum of electronic and thermal Free Energies -1244.173884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1124 1.3004 -0.5254 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4597 -106.2876 -111.9205 -21.0590 1.5300 5.1587

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