GENERAL INFO

Title: 000077807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 1
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: -1095.27465665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5455 -3.0041 1.4122 7.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4158 -106.2011 -105.8705 2.7458 1.4403 1.7137

JOB |

Energies

Energy Value Units
SCF Done: -1095.27458210 Eh
Zero-point correction 0.282868 Eh
Thermal correction to Energy 0.300055 Eh
Thermal correction to Enthalpy 0.300999 Eh
Thermal correction to Gibbs Free Energy 0.235077 Eh
Sum of electronic and zero-point Energies -1094.991714 Eh
Sum of electronic and thermal Energies -1094.974527 Eh
Sum of electronic and thermal Enthalpies -1094.973583 Eh
Sum of electronic and thermal Free Energies -1095.039505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2201 -3.6356 1.4013 7.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8420 -104.0519 -105.6715 0.8954 1.7829 1.2710

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