GENERAL INFO

Title: 000195046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 5
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: -1117.89582894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2533 -1.1122 -0.2491 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5415 -165.8644 -144.7018 -16.1368 3.3206 3.7198

JOB |

Energies

Energy Value Units
SCF Done: -1117.89576465 Eh
Zero-point correction 0.482945 Eh
Thermal correction to Energy 0.509459 Eh
Thermal correction to Enthalpy 0.510403 Eh
Thermal correction to Gibbs Free Energy 0.423463 Eh
Sum of electronic and zero-point Energies -1117.412820 Eh
Sum of electronic and thermal Energies -1117.386306 Eh
Sum of electronic and thermal Enthalpies -1117.385361 Eh
Sum of electronic and thermal Free Energies -1117.472302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2159 0.1909 1.1640 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3926 -144.4466 -164.2814 4.6710 -18.1464 3.0198

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