GENERAL INFO

Title: 000131251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 Cl 2 N 3 O 2
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: -2050.76138616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0418 -1.6938 -2.3103 4.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8639 -180.7259 -180.2389 10.4399 -9.1152 6.2968

JOB |

Energies

Energy Value Units
SCF Done: -2050.76140207 Eh
Zero-point correction 0.466959 Eh
Thermal correction to Energy 0.497113 Eh
Thermal correction to Enthalpy 0.498057 Eh
Thermal correction to Gibbs Free Energy 0.400516 Eh
Sum of electronic and zero-point Energies -2050.294443 Eh
Sum of electronic and thermal Energies -2050.264289 Eh
Sum of electronic and thermal Enthalpies -2050.263345 Eh
Sum of electronic and thermal Free Energies -2050.360886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0552 1.4402 -2.4590 4.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0192 -182.2652 -180.4693 7.9518 7.1871 -7.4621

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