GENERAL INFO

Title: 000165839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103771
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: -1192.80938525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3384 5.9078 -0.7418 7.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8054 -185.6701 -150.9067 -19.2775 -6.6849 -4.4328

JOB |

Energies

Energy Value Units
SCF Done: -1192.80938443 Eh
Zero-point correction 0.473695 Eh
Thermal correction to Energy 0.498991 Eh
Thermal correction to Enthalpy 0.499935 Eh
Thermal correction to Gibbs Free Energy 0.420591 Eh
Sum of electronic and zero-point Energies -1192.335690 Eh
Sum of electronic and thermal Energies -1192.310393 Eh
Sum of electronic and thermal Enthalpies -1192.309449 Eh
Sum of electronic and thermal Free Energies -1192.388793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2645 -5.9567 0.8691 7.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5542 -185.9467 -150.3040 19.9656 5.7589 -2.1023

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