GENERAL INFO

Title: 000038094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 2 O 3
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: -1570.79543571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8821 2.4358 0.8900 4.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6470 -172.1762 -161.6989 -6.5547 -12.7004 -2.3475

JOB |

Energies

Energy Value Units
SCF Done: -1570.79531022 Eh
Zero-point correction 0.412382 Eh
Thermal correction to Energy 0.439080 Eh
Thermal correction to Enthalpy 0.440024 Eh
Thermal correction to Gibbs Free Energy 0.350166 Eh
Sum of electronic and zero-point Energies -1570.382928 Eh
Sum of electronic and thermal Energies -1570.356230 Eh
Sum of electronic and thermal Enthalpies -1570.355286 Eh
Sum of electronic and thermal Free Energies -1570.445144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0480 2.1890 0.7878 4.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7557 -172.3816 -165.1833 -4.2341 -15.0273 -4.3282

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