GENERAL INFO

Title: 000045529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 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: -1479.60290995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9201 -1.9388 1.3534 3.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9564 -140.3490 -155.6883 11.0280 -8.2214 7.3695

JOB |

Energies

Energy Value Units
SCF Done: -1479.60288507 Eh
Zero-point correction 0.421284 Eh
Thermal correction to Energy 0.446663 Eh
Thermal correction to Enthalpy 0.447607 Eh
Thermal correction to Gibbs Free Energy 0.360868 Eh
Sum of electronic and zero-point Energies -1479.181602 Eh
Sum of electronic and thermal Energies -1479.156222 Eh
Sum of electronic and thermal Enthalpies -1479.155278 Eh
Sum of electronic and thermal Free Energies -1479.242017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0441 1.8643 -1.1709 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9094 -139.7539 -154.4591 -9.7315 7.0077 6.8962

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