GENERAL INFO

Title: 000030995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 Cl 1 N 1 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: -1405.66879224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4302 2.0899 -1.1348 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0887 -152.6313 -151.6353 -15.2090 1.0373 1.0599

JOB |

Energies

Energy Value Units
SCF Done: -1405.66873756 Eh
Zero-point correction 0.438140 Eh
Thermal correction to Energy 0.463625 Eh
Thermal correction to Enthalpy 0.464569 Eh
Thermal correction to Gibbs Free Energy 0.379397 Eh
Sum of electronic and zero-point Energies -1405.230597 Eh
Sum of electronic and thermal Energies -1405.205112 Eh
Sum of electronic and thermal Enthalpies -1405.204168 Eh
Sum of electronic and thermal Free Energies -1405.289341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5442 -2.1520 0.4820 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9088 -151.0225 -151.3285 14.1303 2.8376 0.1945

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