GENERAL INFO

Title: 000104847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1075.07403250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7406 -2.4070 -0.2155 4.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9076 -124.0561 -137.6427 16.2340 -12.3581 4.7622

JOB |

Energies

Energy Value Units
SCF Done: -1075.07404380 Eh
Zero-point correction 0.387695 Eh
Thermal correction to Energy 0.410360 Eh
Thermal correction to Enthalpy 0.411304 Eh
Thermal correction to Gibbs Free Energy 0.336971 Eh
Sum of electronic and zero-point Energies -1074.686349 Eh
Sum of electronic and thermal Energies -1074.663684 Eh
Sum of electronic and thermal Enthalpies -1074.662739 Eh
Sum of electronic and thermal Free Energies -1074.737073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8192 -2.2862 -0.1342 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1591 -122.1893 -137.6584 14.2384 -13.2588 3.1782

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