GENERAL INFO

Title: 000146195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1247.69630611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7227 1.1686 -2.2075 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2758 -121.3029 -119.1710 -1.7477 -2.4167 6.0313

JOB |

Energies

Energy Value Units
SCF Done: -1247.69627437 Eh
Zero-point correction 0.321146 Eh
Thermal correction to Energy 0.339252 Eh
Thermal correction to Enthalpy 0.340196 Eh
Thermal correction to Gibbs Free Energy 0.273731 Eh
Sum of electronic and zero-point Energies -1247.375128 Eh
Sum of electronic and thermal Energies -1247.357022 Eh
Sum of electronic and thermal Enthalpies -1247.356078 Eh
Sum of electronic and thermal Free Energies -1247.422544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7869 -0.7344 2.3127 3.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1091 -118.3527 -122.1312 1.5298 0.9117 6.2289

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