GENERAL INFO

Title: 000182863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 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: -1378.35065731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2148 1.0060 1.6396 4.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8040 -140.6821 -104.3978 2.3646 -5.9623 -1.1651

JOB |

Energies

Energy Value Units
SCF Done: -1378.35073459 Eh
Zero-point correction 0.271456 Eh
Thermal correction to Energy 0.292033 Eh
Thermal correction to Enthalpy 0.292977 Eh
Thermal correction to Gibbs Free Energy 0.221076 Eh
Sum of electronic and zero-point Energies -1378.079278 Eh
Sum of electronic and thermal Energies -1378.058702 Eh
Sum of electronic and thermal Enthalpies -1378.057758 Eh
Sum of electronic and thermal Free Energies -1378.129659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 -0.7875 3.1443 4.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3541 -119.3093 -126.4815 10.2530 1.7670 -15.7158

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