GENERAL INFO

Title: 000272798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClNO5
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: -1473.20985077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7683 0.0103 3.3036 5.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5762 -128.3317 -140.2558 15.8368 -12.2275 14.6928

JOB |

Energies

Energy Value Units
SCF Done: -1473.20979575 Eh
Zero-point correction 0.334093 Eh
Thermal correction to Energy 0.356525 Eh
Thermal correction to Enthalpy 0.357469 Eh
Thermal correction to Gibbs Free Energy 0.279689 Eh
Sum of electronic and zero-point Energies -1472.875703 Eh
Sum of electronic and thermal Energies -1472.853271 Eh
Sum of electronic and thermal Enthalpies -1472.852326 Eh
Sum of electronic and thermal Free Energies -1472.930107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8512 -0.8171 3.1012 5.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3718 -122.8968 -136.6035 10.7964 13.0243 -11.0275

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