GENERAL INFO

Title: 000016172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10977
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: -1479.60770273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1032 -0.5456 2.9836 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8009 -140.4541 -159.7128 20.7691 7.8333 8.2581

JOB |

Energies

Energy Value Units
SCF Done: -1479.60761599 Eh
Zero-point correction 0.421620 Eh
Thermal correction to Energy 0.446803 Eh
Thermal correction to Enthalpy 0.447747 Eh
Thermal correction to Gibbs Free Energy 0.362556 Eh
Sum of electronic and zero-point Energies -1479.185996 Eh
Sum of electronic and thermal Energies -1479.160813 Eh
Sum of electronic and thermal Enthalpies -1479.159869 Eh
Sum of electronic and thermal Free Energies -1479.245060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2076 0.7433 2.8264 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2825 -140.7648 -158.0822 18.1410 -10.8213 -10.0706

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