GENERAL INFO

Title: 000132551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74679
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: -1190.34793409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1471 1.0518 -0.7647 1.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7454 -133.7933 -143.6074 -10.4905 2.7955 -7.8470

JOB |

Energies

Energy Value Units
SCF Done: -1190.34780324 Eh
Zero-point correction 0.425344 Eh
Thermal correction to Energy 0.451022 Eh
Thermal correction to Enthalpy 0.451966 Eh
Thermal correction to Gibbs Free Energy 0.368060 Eh
Sum of electronic and zero-point Energies -1189.922460 Eh
Sum of electronic and thermal Energies -1189.896781 Eh
Sum of electronic and thermal Enthalpies -1189.895837 Eh
Sum of electronic and thermal Free Energies -1189.979743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -1.1793 -0.5284 1.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3009 -130.6488 -146.2268 -9.9644 -0.0787 5.9969

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