GENERAL INFO

Title: 000056336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36544
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: -1170.41223287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 -2.0130 0.5194 2.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3141 -124.7086 -104.8347 -2.0874 5.4870 -7.6390

JOB |

Energies

Energy Value Units
SCF Done: -1170.41217169 Eh
Zero-point correction 0.286054 Eh
Thermal correction to Energy 0.304640 Eh
Thermal correction to Enthalpy 0.305584 Eh
Thermal correction to Gibbs Free Energy 0.233882 Eh
Sum of electronic and zero-point Energies -1170.126118 Eh
Sum of electronic and thermal Energies -1170.107532 Eh
Sum of electronic and thermal Enthalpies -1170.106588 Eh
Sum of electronic and thermal Free Energies -1170.178290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1807 -2.0053 0.5185 2.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4394 -122.0516 -105.8279 -5.7791 3.6123 -8.0787

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