GENERAL INFO

Title: 000188652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117637
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: -1075.05464947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5371 4.0414 -3.8442 5.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9274 -139.4299 -136.6157 -3.7166 7.9545 0.3453

JOB |

Energies

Energy Value Units
SCF Done: -1075.05475101 Eh
Zero-point correction 0.387955 Eh
Thermal correction to Energy 0.410243 Eh
Thermal correction to Enthalpy 0.411187 Eh
Thermal correction to Gibbs Free Energy 0.337783 Eh
Sum of electronic and zero-point Energies -1074.666796 Eh
Sum of electronic and thermal Energies -1074.644508 Eh
Sum of electronic and thermal Enthalpies -1074.643564 Eh
Sum of electronic and thermal Free Energies -1074.716968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1710 4.6503 3.2363 5.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2285 -138.8694 -136.8211 6.0275 5.9724 0.4968

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