GENERAL INFO

Title: 000259466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO3
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: -1245.52216540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8045 0.1368 -0.3463 0.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6208 -129.7610 -102.6357 1.8242 -1.8996 0.0466

JOB |

Energies

Energy Value Units
SCF Done: -1245.52214254 Eh
Zero-point correction 0.292876 Eh
Thermal correction to Energy 0.310460 Eh
Thermal correction to Enthalpy 0.311404 Eh
Thermal correction to Gibbs Free Energy 0.244417 Eh
Sum of electronic and zero-point Energies -1245.229267 Eh
Sum of electronic and thermal Energies -1245.211682 Eh
Sum of electronic and thermal Enthalpies -1245.210738 Eh
Sum of electronic and thermal Free Energies -1245.277726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8258 0.1127 -0.3021 0.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7280 -129.5490 -103.2167 1.5511 -4.3043 2.3034

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