GENERAL INFO

Title: 000294466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClO4
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: -1342.72650171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 1.5964 -0.4713 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7279 -115.2469 -139.2380 2.7007 5.6453 6.8372

JOB |

Energies

Energy Value Units
SCF Done: -1342.72657955 Eh
Zero-point correction 0.308944 Eh
Thermal correction to Energy 0.330841 Eh
Thermal correction to Enthalpy 0.331785 Eh
Thermal correction to Gibbs Free Energy 0.255752 Eh
Sum of electronic and zero-point Energies -1342.417635 Eh
Sum of electronic and thermal Energies -1342.395739 Eh
Sum of electronic and thermal Enthalpies -1342.394794 Eh
Sum of electronic and thermal Free Energies -1342.470828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0441 1.4413 -0.7228 1.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9323 -113.2309 -140.3689 4.5246 5.4907 3.1173

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