GENERAL INFO

Title: 000053774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 2 N 3 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: -1743.68693146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0085 -0.0764 2.4847 2.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8755 -139.8802 -145.8070 2.3271 3.0303 1.2407

JOB |

Energies

Energy Value Units
SCF Done: -1743.68691996 Eh
Zero-point correction 0.359229 Eh
Thermal correction to Energy 0.383243 Eh
Thermal correction to Enthalpy 0.384187 Eh
Thermal correction to Gibbs Free Energy 0.301057 Eh
Sum of electronic and zero-point Energies -1743.327691 Eh
Sum of electronic and thermal Energies -1743.303677 Eh
Sum of electronic and thermal Enthalpies -1743.302733 Eh
Sum of electronic and thermal Free Energies -1743.385863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0663 0.8373 -2.3150 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8420 -140.0684 -146.2119 -2.2701 1.1227 1.3833

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