GENERAL INFO

Title: 000006741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3394
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: -1230.82851798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5386 5.5571 -1.4001 6.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6850 -163.1277 -160.9298 4.3211 21.5392 4.1865

JOB |

Energies

Energy Value Units
SCF Done: -1230.82840877 Eh
Zero-point correction 0.477940 Eh
Thermal correction to Energy 0.504318 Eh
Thermal correction to Enthalpy 0.505262 Eh
Thermal correction to Gibbs Free Energy 0.424235 Eh
Sum of electronic and zero-point Energies -1230.350469 Eh
Sum of electronic and thermal Energies -1230.324091 Eh
Sum of electronic and thermal Enthalpies -1230.323146 Eh
Sum of electronic and thermal Free Energies -1230.404174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3872 5.6195 1.5212 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0670 -162.8948 -161.6241 -2.6695 22.3150 -4.7408

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