GENERAL INFO

Title: 000043986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 Cl 1 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: -1517.40739816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1538 0.0860 4.3752 4.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2029 -165.6608 -162.7775 0.9697 -14.6605 -0.8751

JOB |

Energies

Energy Value Units
SCF Done: -1517.40739954 Eh
Zero-point correction 0.496242 Eh
Thermal correction to Energy 0.522834 Eh
Thermal correction to Enthalpy 0.523779 Eh
Thermal correction to Gibbs Free Energy 0.435769 Eh
Sum of electronic and zero-point Energies -1516.911157 Eh
Sum of electronic and thermal Energies -1516.884565 Eh
Sum of electronic and thermal Enthalpies -1516.883621 Eh
Sum of electronic and thermal Free Energies -1516.971630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2456 -0.3058 4.3190 4.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4322 -165.1660 -161.8697 1.7506 -13.5475 -2.4048

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