GENERAL INFO

Title: 000104651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 Cl 1 N 1 O 4
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: -1324.30366703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2083 2.5948 0.1963 3.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7930 -140.4977 -123.7090 10.4100 -3.2310 -11.3211

JOB |

Energies

Energy Value Units
SCF Done: -1324.30367955 Eh
Zero-point correction 0.359238 Eh
Thermal correction to Energy 0.382393 Eh
Thermal correction to Enthalpy 0.383338 Eh
Thermal correction to Gibbs Free Energy 0.300412 Eh
Sum of electronic and zero-point Energies -1323.944442 Eh
Sum of electronic and thermal Energies -1323.921286 Eh
Sum of electronic and thermal Enthalpies -1323.920342 Eh
Sum of electronic and thermal Free Energies -1324.003268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3261 -2.4930 0.1452 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7038 -138.4574 -122.9653 11.1712 3.5184 10.7574

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