GENERAL INFO

Title: 000180701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 O 3
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: -1284.80936424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6117 -0.7229 1.5379 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8012 -134.4087 -108.8138 -6.7282 -8.3447 2.2885

JOB |

Energies

Energy Value Units
SCF Done: -1284.80945591 Eh
Zero-point correction 0.317118 Eh
Thermal correction to Energy 0.338432 Eh
Thermal correction to Enthalpy 0.339376 Eh
Thermal correction to Gibbs Free Energy 0.266235 Eh
Sum of electronic and zero-point Energies -1284.492338 Eh
Sum of electronic and thermal Energies -1284.471024 Eh
Sum of electronic and thermal Enthalpies -1284.470080 Eh
Sum of electronic and thermal Free Energies -1284.543221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 2.7696 0.3176 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8290 -122.1937 -121.9914 -3.0722 -11.8970 11.9165

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