GENERAL INFO

Title: 000148715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 8
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: -1378.97046133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7113 2.0107 -3.9119 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5980 -192.9542 -162.5022 -14.1508 1.3317 -1.3969

JOB |

Energies

Energy Value Units
SCF Done: -1378.97045833 Eh
Zero-point correction 0.455104 Eh
Thermal correction to Energy 0.484703 Eh
Thermal correction to Enthalpy 0.485648 Eh
Thermal correction to Gibbs Free Energy 0.392085 Eh
Sum of electronic and zero-point Energies -1378.515354 Eh
Sum of electronic and thermal Energies -1378.485755 Eh
Sum of electronic and thermal Enthalpies -1378.484811 Eh
Sum of electronic and thermal Free Energies -1378.578373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6848 2.1091 -3.8643 4.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2127 -193.0195 -162.7595 -14.0966 1.8662 -2.3215

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