GENERAL INFO

Title: 000040999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1592.06023587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1874 0.2448 -0.3932 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0817 -157.1758 -157.1844 -4.1819 5.3086 1.5351

JOB |

Energies

Energy Value Units
SCF Done: -1592.06011387 Eh
Zero-point correction 0.436475 Eh
Thermal correction to Energy 0.465619 Eh
Thermal correction to Enthalpy 0.466563 Eh
Thermal correction to Gibbs Free Energy 0.371629 Eh
Sum of electronic and zero-point Energies -1591.623639 Eh
Sum of electronic and thermal Energies -1591.594495 Eh
Sum of electronic and thermal Enthalpies -1591.593551 Eh
Sum of electronic and thermal Free Energies -1591.688485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1530 -0.6926 -0.1616 4.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1092 -156.1792 -157.0778 1.6102 -7.7917 -2.1323

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