GENERAL INFO

Title: 000183755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1192.79507990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6656 -2.6822 0.1154 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2065 -170.9711 -159.7299 3.3736 4.9523 -2.7083

JOB |

Energies

Energy Value Units
SCF Done: -1192.79492268 Eh
Zero-point correction 0.470006 Eh
Thermal correction to Energy 0.497454 Eh
Thermal correction to Enthalpy 0.498398 Eh
Thermal correction to Gibbs Free Energy 0.415082 Eh
Sum of electronic and zero-point Energies -1192.324917 Eh
Sum of electronic and thermal Energies -1192.297469 Eh
Sum of electronic and thermal Enthalpies -1192.296524 Eh
Sum of electronic and thermal Free Energies -1192.379840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6537 2.6673 -0.4257 4.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7259 -171.6035 -159.2702 -3.6131 -4.3098 -1.3499

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