GENERAL INFO

Title: 000041001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 1 N 1 O 5
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: -1513.55452455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 1.3479 -1.6242 3.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6140 -140.9170 -146.4458 -22.3690 11.7180 5.8633

JOB |

Energies

Energy Value Units
SCF Done: -1513.55458522 Eh
Zero-point correction 0.380108 Eh
Thermal correction to Energy 0.406993 Eh
Thermal correction to Enthalpy 0.407938 Eh
Thermal correction to Gibbs Free Energy 0.318597 Eh
Sum of electronic and zero-point Energies -1513.174477 Eh
Sum of electronic and thermal Energies -1513.147592 Eh
Sum of electronic and thermal Enthalpies -1513.146648 Eh
Sum of electronic and thermal Free Energies -1513.235988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9164 -1.4725 1.2853 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2821 -140.2630 -143.7178 24.1204 -6.6610 5.8285

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