GENERAL INFO

Title: 000052450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 Cl 1 N 1 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: -1633.28925317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2900 -1.0027 0.5475 1.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5798 -176.8377 -180.7973 15.5703 -23.1258 6.7989

JOB |

Energies

Energy Value Units
SCF Done: -1633.28924904 Eh
Zero-point correction 0.479516 Eh
Thermal correction to Energy 0.509080 Eh
Thermal correction to Enthalpy 0.510024 Eh
Thermal correction to Gibbs Free Energy 0.414808 Eh
Sum of electronic and zero-point Energies -1632.809733 Eh
Sum of electronic and thermal Energies -1632.780170 Eh
Sum of electronic and thermal Enthalpies -1632.779225 Eh
Sum of electronic and thermal Free Energies -1632.874441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3303 1.0667 0.3730 1.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0250 -177.6316 -178.0412 19.7282 20.6177 -6.1136

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