GENERAL INFO

Title: 000184085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112938
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: -1230.85638296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6276 -2.1146 -1.8634 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5138 -180.3752 -164.7466 2.4456 9.2558 1.8073

JOB |

Energies

Energy Value Units
SCF Done: -1230.85630959 Eh
Zero-point correction 0.476653 Eh
Thermal correction to Energy 0.504017 Eh
Thermal correction to Enthalpy 0.504961 Eh
Thermal correction to Gibbs Free Energy 0.418624 Eh
Sum of electronic and zero-point Energies -1230.379657 Eh
Sum of electronic and thermal Energies -1230.352292 Eh
Sum of electronic and thermal Enthalpies -1230.351348 Eh
Sum of electronic and thermal Free Energies -1230.437686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9731 1.5563 -1.8933 3.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6423 -177.1083 -165.5416 12.4351 -7.4303 -3.6489

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