GENERAL INFO

Title: 000231813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139781
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: -1244.39602442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0597 -3.5343 0.8594 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2362 -112.5432 -115.4094 17.2212 7.1755 -2.0343

JOB |

Energies

Energy Value Units
SCF Done: -1244.39597284 Eh
Zero-point correction 0.270493 Eh
Thermal correction to Energy 0.288162 Eh
Thermal correction to Enthalpy 0.289106 Eh
Thermal correction to Gibbs Free Energy 0.221699 Eh
Sum of electronic and zero-point Energies -1244.125479 Eh
Sum of electronic and thermal Energies -1244.107811 Eh
Sum of electronic and thermal Enthalpies -1244.106866 Eh
Sum of electronic and thermal Free Energies -1244.174274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 3.1816 1.7600 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2803 -108.2479 -113.7530 19.1298 -2.6773 0.1808

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