GENERAL INFO

Title: 000093754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1172.57912345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7132 0.8091 0.2634 1.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3029 -108.2108 -118.0064 1.5157 -0.6825 7.1979

JOB |

Energies

Energy Value Units
SCF Done: -1172.57913508 Eh
Zero-point correction 0.319699 Eh
Thermal correction to Energy 0.336163 Eh
Thermal correction to Enthalpy 0.337107 Eh
Thermal correction to Gibbs Free Energy 0.275608 Eh
Sum of electronic and zero-point Energies -1172.259436 Eh
Sum of electronic and thermal Energies -1172.242972 Eh
Sum of electronic and thermal Enthalpies -1172.242028 Eh
Sum of electronic and thermal Free Energies -1172.303527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7062 -0.8315 0.2386 1.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5189 -108.2916 -117.9163 1.5445 0.5644 -7.2108

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