GENERAL INFO

Title: 000185405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1114.29588199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8251 -5.8490 -1.5735 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2470 -156.8475 -145.1843 16.7306 7.0477 -9.2943

JOB |

Energies

Energy Value Units
SCF Done: -1114.29579711 Eh
Zero-point correction 0.415426 Eh
Thermal correction to Energy 0.439560 Eh
Thermal correction to Enthalpy 0.440504 Eh
Thermal correction to Gibbs Free Energy 0.362417 Eh
Sum of electronic and zero-point Energies -1113.880371 Eh
Sum of electronic and thermal Energies -1113.856237 Eh
Sum of electronic and thermal Enthalpies -1113.855293 Eh
Sum of electronic and thermal Free Energies -1113.933380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9667 -5.7420 -1.7829 6.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0523 -156.1329 -146.1626 17.2796 7.7153 -10.0547

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