GENERAL INFO

Title: 000297374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O5
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: -1191.56096494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3263 -0.3397 4.7881 4.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3949 -135.8298 -159.3354 13.7667 0.4185 4.6647

JOB |

Energies

Energy Value Units
SCF Done: -1191.56091841 Eh
Zero-point correction 0.447191 Eh
Thermal correction to Energy 0.475164 Eh
Thermal correction to Enthalpy 0.476109 Eh
Thermal correction to Gibbs Free Energy 0.383811 Eh
Sum of electronic and zero-point Energies -1191.113728 Eh
Sum of electronic and thermal Energies -1191.085754 Eh
Sum of electronic and thermal Enthalpies -1191.084810 Eh
Sum of electronic and thermal Free Energies -1191.177108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3473 0.2601 -4.7919 4.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8593 -134.2402 -159.6273 -14.9868 0.0523 4.2852

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