GENERAL INFO

Title: 000170025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 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: -1417.85064572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 5.2810 1.8175 5.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8540 -144.2004 -131.4333 8.0390 5.3164 1.5937

JOB |

Energies

Energy Value Units
SCF Done: -1417.85058534 Eh
Zero-point correction 0.317840 Eh
Thermal correction to Energy 0.337915 Eh
Thermal correction to Enthalpy 0.338859 Eh
Thermal correction to Gibbs Free Energy 0.269705 Eh
Sum of electronic and zero-point Energies -1417.532745 Eh
Sum of electronic and thermal Energies -1417.512671 Eh
Sum of electronic and thermal Enthalpies -1417.511727 Eh
Sum of electronic and thermal Free Energies -1417.580880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7716 -4.9786 1.8873 5.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2974 -146.3993 -131.5788 3.9219 -6.0834 0.0803

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