GENERAL INFO

Title: 000151150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1230.85155719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0063 -5.4181 -0.8392 6.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0930 -164.4939 -161.5480 -9.4615 -21.7129 -1.0216

JOB |

Energies

Energy Value Units
SCF Done: -1230.85157231 Eh
Zero-point correction 0.477558 Eh
Thermal correction to Energy 0.504092 Eh
Thermal correction to Enthalpy 0.505036 Eh
Thermal correction to Gibbs Free Energy 0.422779 Eh
Sum of electronic and zero-point Energies -1230.374014 Eh
Sum of electronic and thermal Energies -1230.347481 Eh
Sum of electronic and thermal Enthalpies -1230.346537 Eh
Sum of electronic and thermal Free Energies -1230.428793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0056 5.3691 -1.1112 6.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2397 -164.0098 -162.0491 -7.8508 22.4581 1.2549

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