GENERAL INFO

Title: 000225889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O4
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: -1039.12457076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6039 0.4973 -1.5389 1.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4033 -131.8613 -138.2089 -6.2579 -1.7579 7.9881

JOB |

Energies

Energy Value Units
SCF Done: -1039.12457016 Eh
Zero-point correction 0.409514 Eh
Thermal correction to Energy 0.434308 Eh
Thermal correction to Enthalpy 0.435252 Eh
Thermal correction to Gibbs Free Energy 0.348437 Eh
Sum of electronic and zero-point Energies -1038.715056 Eh
Sum of electronic and thermal Energies -1038.690262 Eh
Sum of electronic and thermal Enthalpies -1038.689318 Eh
Sum of electronic and thermal Free Energies -1038.776133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6032 -0.3033 -1.5887 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2017 -126.4125 -143.4099 -6.0662 1.9978 1.5885

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