GENERAL INFO

Title: 000104995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.75975255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1884 1.5977 0.7614 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9887 -147.3041 -162.4635 -3.0083 -6.4414 0.7726

JOB |

Energies

Energy Value Units
SCF Done: -1192.75974276 Eh
Zero-point correction 0.469732 Eh
Thermal correction to Energy 0.497867 Eh
Thermal correction to Enthalpy 0.498811 Eh
Thermal correction to Gibbs Free Energy 0.411290 Eh
Sum of electronic and zero-point Energies -1192.290011 Eh
Sum of electronic and thermal Energies -1192.261876 Eh
Sum of electronic and thermal Enthalpies -1192.260932 Eh
Sum of electronic and thermal Free Energies -1192.348453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2081 -1.5944 0.7630 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1590 -147.1462 -162.2678 -3.0386 6.8886 -0.9541

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