GENERAL INFO

Title: 000040055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 O 3
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: -1688.91827609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3821 0.5242 0.7230 3.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9495 -116.4231 -129.2661 0.9388 3.0895 -3.6286

JOB |

Energies

Energy Value Units
SCF Done: -1688.91827322 Eh
Zero-point correction 0.291445 Eh
Thermal correction to Energy 0.311517 Eh
Thermal correction to Enthalpy 0.312461 Eh
Thermal correction to Gibbs Free Energy 0.239104 Eh
Sum of electronic and zero-point Energies -1688.626828 Eh
Sum of electronic and thermal Energies -1688.606757 Eh
Sum of electronic and thermal Enthalpies -1688.605812 Eh
Sum of electronic and thermal Free Energies -1688.679170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1849 -0.8925 -1.1383 3.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1499 -121.9545 -127.6693 5.5245 5.4773 3.9310

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