GENERAL INFO

Title: 000108301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1532.79111677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4587 -4.3561 2.5636 5.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9259 -175.9595 -146.3111 -29.5465 -1.0355 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -1532.79109321 Eh
Zero-point correction 0.411179 Eh
Thermal correction to Energy 0.435397 Eh
Thermal correction to Enthalpy 0.436341 Eh
Thermal correction to Gibbs Free Energy 0.354025 Eh
Sum of electronic and zero-point Energies -1532.379915 Eh
Sum of electronic and thermal Energies -1532.355697 Eh
Sum of electronic and thermal Enthalpies -1532.354752 Eh
Sum of electronic and thermal Free Energies -1532.437068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5032 -2.6137 4.3101 5.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3748 -169.8239 -153.0196 -26.8276 13.9203 12.4870

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