GENERAL INFO

Title: 000101202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1190.40053287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5565 1.6388 -4.7184 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4705 -151.5787 -155.9721 -5.9402 -4.4122 13.7585

JOB |

Energies

Energy Value Units
SCF Done: -1190.40068428 Eh
Zero-point correction 0.428816 Eh
Thermal correction to Energy 0.453424 Eh
Thermal correction to Enthalpy 0.454368 Eh
Thermal correction to Gibbs Free Energy 0.374733 Eh
Sum of electronic and zero-point Energies -1189.971868 Eh
Sum of electronic and thermal Energies -1189.947260 Eh
Sum of electronic and thermal Enthalpies -1189.946316 Eh
Sum of electronic and thermal Free Energies -1190.025952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 0.0402 -4.9848 5.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7331 -143.1585 -164.4262 -6.8176 1.7098 -9.2502

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