GENERAL INFO

Title: 000131486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 Cl 1 N 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: -1410.22815529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2706 0.6406 2.2937 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6362 -161.5227 -159.5162 1.7235 5.3759 2.2459

JOB |

Energies

Energy Value Units
SCF Done: -1410.22811758 Eh
Zero-point correction 0.517653 Eh
Thermal correction to Energy 0.543191 Eh
Thermal correction to Enthalpy 0.544135 Eh
Thermal correction to Gibbs Free Energy 0.458267 Eh
Sum of electronic and zero-point Energies -1409.710465 Eh
Sum of electronic and thermal Energies -1409.684927 Eh
Sum of electronic and thermal Enthalpies -1409.683983 Eh
Sum of electronic and thermal Free Energies -1409.769850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3438 1.5056 1.8328 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8999 -159.1608 -161.1633 3.4982 4.0529 2.6264

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