GENERAL INFO

Title: 000242499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145996
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: -1191.58315479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 -1.6631 -3.4558 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1005 -155.2649 -156.7983 9.1941 -14.9576 -0.8635

JOB |

Energies

Energy Value Units
SCF Done: -1191.58307794 Eh
Zero-point correction 0.450080 Eh
Thermal correction to Energy 0.475187 Eh
Thermal correction to Enthalpy 0.476131 Eh
Thermal correction to Gibbs Free Energy 0.397236 Eh
Sum of electronic and zero-point Energies -1191.132998 Eh
Sum of electronic and thermal Energies -1191.107891 Eh
Sum of electronic and thermal Enthalpies -1191.106947 Eh
Sum of electronic and thermal Free Energies -1191.185842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 1.6699 3.4417 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1208 -155.0017 -156.8150 -7.3624 15.7997 -1.2474

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