GENERAL INFO

Title: 000188530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1342.75655103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3970 -1.1512 0.9865 4.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4101 -122.6131 -132.5781 -14.1694 -14.8990 -1.5914

JOB |

Energies

Energy Value Units
SCF Done: -1342.75655360 Eh
Zero-point correction 0.309360 Eh
Thermal correction to Energy 0.331143 Eh
Thermal correction to Enthalpy 0.332087 Eh
Thermal correction to Gibbs Free Energy 0.255696 Eh
Sum of electronic and zero-point Energies -1342.447193 Eh
Sum of electronic and thermal Energies -1342.425411 Eh
Sum of electronic and thermal Enthalpies -1342.424467 Eh
Sum of electronic and thermal Free Energies -1342.500857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4654 -0.6785 1.1091 4.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5885 -124.9571 -129.4078 -20.1140 -10.3294 -3.5239

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