GENERAL INFO

Title: 000189720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1152.33593646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 -0.0853 -3.5193 3.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8213 -141.5529 -157.5986 11.5030 -3.0407 -17.6231

JOB |

Energies

Energy Value Units
SCF Done: -1152.33584970 Eh
Zero-point correction 0.425013 Eh
Thermal correction to Energy 0.448315 Eh
Thermal correction to Enthalpy 0.449260 Eh
Thermal correction to Gibbs Free Energy 0.373576 Eh
Sum of electronic and zero-point Energies -1151.910837 Eh
Sum of electronic and thermal Energies -1151.887534 Eh
Sum of electronic and thermal Enthalpies -1151.886590 Eh
Sum of electronic and thermal Free Energies -1151.962274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9151 -0.3557 -3.5095 3.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0045 -137.9045 -161.8127 12.4006 2.2403 14.9257

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