GENERAL INFO

Title: 000196915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1153.54864752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4007 -0.4898 -1.0420 4.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3713 -168.4305 -144.6541 0.3065 -2.4537 -3.7380

JOB |

Energies

Energy Value Units
SCF Done: -1153.54857693 Eh
Zero-point correction 0.433318 Eh
Thermal correction to Energy 0.461910 Eh
Thermal correction to Enthalpy 0.462854 Eh
Thermal correction to Gibbs Free Energy 0.372448 Eh
Sum of electronic and zero-point Energies -1153.115259 Eh
Sum of electronic and thermal Energies -1153.086667 Eh
Sum of electronic and thermal Enthalpies -1153.085723 Eh
Sum of electronic and thermal Free Energies -1153.176129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0939 0.6419 -1.8745 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3033 -147.1274 -165.7240 5.0877 6.5158 -6.5598

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