GENERAL INFO

Title: 000121491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 2
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: -1170.34223614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3419 1.6915 3.0106 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3581 -114.0974 -106.8138 11.1560 0.6390 -3.9197

JOB |

Energies

Energy Value Units
SCF Done: -1170.34216458 Eh
Zero-point correction 0.285733 Eh
Thermal correction to Energy 0.303363 Eh
Thermal correction to Enthalpy 0.304307 Eh
Thermal correction to Gibbs Free Energy 0.237863 Eh
Sum of electronic and zero-point Energies -1170.056432 Eh
Sum of electronic and thermal Energies -1170.038801 Eh
Sum of electronic and thermal Enthalpies -1170.037857 Eh
Sum of electronic and thermal Free Energies -1170.104302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 1.9152 -2.8884 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7861 -115.6782 -104.9971 -10.2116 -0.6450 4.8454

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