GENERAL INFO

Title: 000104623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 Cl 1 N 2 O 3
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: -1688.51739044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3456 1.0493 2.9675 3.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3216 -175.0929 -174.9554 10.0007 -2.2084 -5.7056

JOB |

Energies

Energy Value Units
SCF Done: -1688.51727507 Eh
Zero-point correction 0.500331 Eh
Thermal correction to Energy 0.528337 Eh
Thermal correction to Enthalpy 0.529281 Eh
Thermal correction to Gibbs Free Energy 0.436766 Eh
Sum of electronic and zero-point Energies -1688.016944 Eh
Sum of electronic and thermal Energies -1687.988938 Eh
Sum of electronic and thermal Enthalpies -1687.987994 Eh
Sum of electronic and thermal Free Energies -1688.080509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4723 1.7095 -2.5744 3.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9246 -177.0524 -172.5410 -8.7206 -6.6200 4.2463

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