GENERAL INFO

Title: 000160134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1437.28197695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9976 -0.2081 0.6810 2.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6678 -132.6768 -135.8673 -13.2318 -4.3614 0.3887

JOB |

Energies

Energy Value Units
SCF Done: -1437.28190457 Eh
Zero-point correction 0.353170 Eh
Thermal correction to Energy 0.377861 Eh
Thermal correction to Enthalpy 0.378805 Eh
Thermal correction to Gibbs Free Energy 0.295533 Eh
Sum of electronic and zero-point Energies -1436.928735 Eh
Sum of electronic and thermal Energies -1436.904044 Eh
Sum of electronic and thermal Enthalpies -1436.903100 Eh
Sum of electronic and thermal Free Energies -1436.986371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1871 1.6577 0.5802 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7515 -156.6614 -136.2624 -9.6746 4.7836 4.3876

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