GENERAL INFO

Title: 000232241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClO4
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: -1536.54779554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6195 2.1770 2.0168 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6736 -140.9350 -159.4178 -3.2831 -0.0390 -6.3335

JOB |

Energies

Energy Value Units
SCF Done: -1536.54775477 Eh
Zero-point correction 0.402492 Eh
Thermal correction to Energy 0.429093 Eh
Thermal correction to Enthalpy 0.430037 Eh
Thermal correction to Gibbs Free Energy 0.343095 Eh
Sum of electronic and zero-point Energies -1536.145262 Eh
Sum of electronic and thermal Energies -1536.118662 Eh
Sum of electronic and thermal Enthalpies -1536.117718 Eh
Sum of electronic and thermal Free Energies -1536.204660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7311 2.1644 -1.9361 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6625 -139.9741 -159.3670 4.0496 -1.0555 4.5067

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