GENERAL INFO

Title: 000131835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75000
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: -1228.45091030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9799 3.7683 0.0479 4.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8569 -163.1935 -157.8520 -8.8046 -2.7620 -1.7641

JOB |

Energies

Energy Value Units
SCF Done: -1228.45092655 Eh
Zero-point correction 0.428205 Eh
Thermal correction to Energy 0.456619 Eh
Thermal correction to Enthalpy 0.457563 Eh
Thermal correction to Gibbs Free Energy 0.367569 Eh
Sum of electronic and zero-point Energies -1228.022721 Eh
Sum of electronic and thermal Energies -1227.994307 Eh
Sum of electronic and thermal Enthalpies -1227.993363 Eh
Sum of electronic and thermal Free Energies -1228.083358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0310 -3.7279 0.0191 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4649 -162.5888 -157.8366 9.2531 2.3201 -2.1651

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