GENERAL INFO

Title: 000158973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1590.66239895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 2.2117 0.9577 2.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8426 -169.5462 -157.2395 -7.3061 3.8072 7.1395

JOB |

Energies

Energy Value Units
SCF Done: -1590.66237967 Eh
Zero-point correction 0.400125 Eh
Thermal correction to Energy 0.427006 Eh
Thermal correction to Enthalpy 0.427950 Eh
Thermal correction to Gibbs Free Energy 0.340332 Eh
Sum of electronic and zero-point Energies -1590.262255 Eh
Sum of electronic and thermal Energies -1590.235374 Eh
Sum of electronic and thermal Enthalpies -1590.234430 Eh
Sum of electronic and thermal Free Energies -1590.322047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9167 -1.6294 -1.5770 2.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5520 -173.5880 -154.4060 -1.4701 -2.8531 1.9228

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