GENERAL INFO

Title: 000193313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 3
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: -964.016662343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5380 -2.3745 3.0818 5.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2958 -143.6485 -128.9924 -12.5429 3.2309 -1.0288

JOB |

Energies

Energy Value Units
SCF Done: -964.016658441 Eh
Zero-point correction 0.410532 Eh
Thermal correction to Energy 0.431060 Eh
Thermal correction to Enthalpy 0.432004 Eh
Thermal correction to Gibbs Free Energy 0.362957 Eh
Sum of electronic and zero-point Energies -963.606126 Eh
Sum of electronic and thermal Energies -963.585598 Eh
Sum of electronic and thermal Enthalpies -963.584654 Eh
Sum of electronic and thermal Free Energies -963.653702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5583 -2.3252 3.0958 5.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3534 -144.1323 -129.1281 -12.4142 3.0140 -0.7681

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