GENERAL INFO

Title: 000187370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1729.52704954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7736 -0.6100 -1.7962 5.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4945 -170.5085 -183.1284 10.2305 -0.7020 -11.4634

JOB |

Energies

Energy Value Units
SCF Done: -1729.52701059 Eh
Zero-point correction 0.494836 Eh
Thermal correction to Energy 0.524891 Eh
Thermal correction to Enthalpy 0.525835 Eh
Thermal correction to Gibbs Free Energy 0.434387 Eh
Sum of electronic and zero-point Energies -1729.032175 Eh
Sum of electronic and thermal Energies -1729.002120 Eh
Sum of electronic and thermal Enthalpies -1729.001176 Eh
Sum of electronic and thermal Free Energies -1729.092624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7774 -0.5143 -1.8169 5.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2630 -171.3740 -182.9096 10.3578 -0.8565 -11.6661

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