GENERAL INFO

Title: 000172464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107822
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: -1192.79033304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5208 -2.6466 0.4481 4.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7934 -149.2256 -157.6195 -10.7848 -19.2215 4.7183

JOB |

Energies

Energy Value Units
SCF Done: -1192.79032656 Eh
Zero-point correction 0.473655 Eh
Thermal correction to Energy 0.498951 Eh
Thermal correction to Enthalpy 0.499896 Eh
Thermal correction to Gibbs Free Energy 0.420868 Eh
Sum of electronic and zero-point Energies -1192.316671 Eh
Sum of electronic and thermal Energies -1192.291375 Eh
Sum of electronic and thermal Enthalpies -1192.290431 Eh
Sum of electronic and thermal Free Energies -1192.369459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4725 2.7049 0.4735 4.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1569 -148.5911 -158.0341 -9.6479 20.0157 -4.9903

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