GENERAL INFO

Title: 000191837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 4
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: -1115.24978360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8929 4.7857 0.0507 5.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5311 -152.2724 -148.5132 -4.5138 18.1817 0.9999

JOB |

Energies

Energy Value Units
SCF Done: -1115.24979578 Eh
Zero-point correction 0.424667 Eh
Thermal correction to Energy 0.447811 Eh
Thermal correction to Enthalpy 0.448755 Eh
Thermal correction to Gibbs Free Energy 0.373347 Eh
Sum of electronic and zero-point Energies -1114.825129 Eh
Sum of electronic and thermal Energies -1114.801985 Eh
Sum of electronic and thermal Enthalpies -1114.801040 Eh
Sum of electronic and thermal Free Energies -1114.876448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7565 4.8658 0.0049 5.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7480 -151.8580 -149.0846 -1.9423 19.3316 0.4080

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