GENERAL INFO

Title: 000000237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1592.35903314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2338 -4.6327 -1.0035 6.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5991 -168.9661 -176.3640 -25.7899 -0.5175 -4.2833

JOB |

Energies

Energy Value Units
SCF Done: -1592.35899802 Eh
Zero-point correction 0.482795 Eh
Thermal correction to Energy 0.510897 Eh
Thermal correction to Enthalpy 0.511841 Eh
Thermal correction to Gibbs Free Energy 0.422141 Eh
Sum of electronic and zero-point Energies -1591.876203 Eh
Sum of electronic and thermal Energies -1591.848102 Eh
Sum of electronic and thermal Enthalpies -1591.847157 Eh
Sum of electronic and thermal Free Energies -1591.936857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4655 3.1376 0.8217 6.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5382 -152.8330 -176.0551 20.6246 1.0358 -3.9414

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