GENERAL INFO

Title: 000222390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO
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: -1095.28021287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7618 -3.3646 1.7228 6.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3230 -110.0118 -97.8203 -14.1976 -0.6423 3.4557

JOB |

Energies

Energy Value Units
SCF Done: -1095.28010950 Eh
Zero-point correction 0.282161 Eh
Thermal correction to Energy 0.299417 Eh
Thermal correction to Enthalpy 0.300361 Eh
Thermal correction to Gibbs Free Energy 0.233295 Eh
Sum of electronic and zero-point Energies -1094.997949 Eh
Sum of electronic and thermal Energies -1094.980693 Eh
Sum of electronic and thermal Enthalpies -1094.979748 Eh
Sum of electronic and thermal Free Energies -1095.046814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9846 -4.2852 -1.6503 6.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6025 -112.6549 -97.2409 12.4498 -1.5608 -2.1091

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