GENERAL INFO

Title: 000127675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 Cl 1 N 1 O 4
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: -1594.28560251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7583 -0.7798 2.0411 6.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3183 -184.4230 -160.7032 -8.2710 1.5608 2.6358

JOB |

Energies

Energy Value Units
SCF Done: -1594.28538555 Eh
Zero-point correction 0.470200 Eh
Thermal correction to Energy 0.497061 Eh
Thermal correction to Enthalpy 0.498005 Eh
Thermal correction to Gibbs Free Energy 0.413022 Eh
Sum of electronic and zero-point Energies -1593.815185 Eh
Sum of electronic and thermal Energies -1593.788325 Eh
Sum of electronic and thermal Enthalpies -1593.787381 Eh
Sum of electronic and thermal Free Energies -1593.872364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7334 0.7288 2.1270 6.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8546 -183.5275 -160.2716 -8.1888 -0.9604 0.6684

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