GENERAL INFO

Title: 000177954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 6
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: -1188.21433240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3882 2.4842 1.6208 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7306 -170.7945 -160.6316 3.6661 4.2054 -9.4897

JOB |

Energies

Energy Value Units
SCF Done: -1188.21435513 Eh
Zero-point correction 0.394979 Eh
Thermal correction to Energy 0.419652 Eh
Thermal correction to Enthalpy 0.420596 Eh
Thermal correction to Gibbs Free Energy 0.341532 Eh
Sum of electronic and zero-point Energies -1187.819376 Eh
Sum of electronic and thermal Energies -1187.794703 Eh
Sum of electronic and thermal Enthalpies -1187.793759 Eh
Sum of electronic and thermal Free Energies -1187.872824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4656 -2.4578 1.5936 3.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4918 -170.8966 -160.8804 2.7320 -3.2376 9.6790

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