GENERAL INFO

Title: 000003274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1228.52486559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6589 2.0942 0.4042 2.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4811 -162.8911 -154.6557 6.6765 -8.3501 -1.7164

JOB |

Energies

Energy Value Units
SCF Done: -1228.52479591 Eh
Zero-point correction 0.434844 Eh
Thermal correction to Energy 0.459270 Eh
Thermal correction to Enthalpy 0.460214 Eh
Thermal correction to Gibbs Free Energy 0.379105 Eh
Sum of electronic and zero-point Energies -1228.089952 Eh
Sum of electronic and thermal Energies -1228.065526 Eh
Sum of electronic and thermal Enthalpies -1228.064582 Eh
Sum of electronic and thermal Free Energies -1228.145691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6641 1.5701 -1.4381 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9711 -159.0317 -158.0609 -9.7791 -3.4822 4.5174

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