GENERAL INFO

Title: 000222797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O4
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: -1115.26823846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1776 -1.1319 -2.8928 6.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6720 -159.5872 -144.4239 -5.2684 17.8996 1.1681

JOB |

Energies

Energy Value Units
SCF Done: -1115.26823707 Eh
Zero-point correction 0.423821 Eh
Thermal correction to Energy 0.447474 Eh
Thermal correction to Enthalpy 0.448418 Eh
Thermal correction to Gibbs Free Energy 0.371758 Eh
Sum of electronic and zero-point Energies -1114.844416 Eh
Sum of electronic and thermal Energies -1114.820763 Eh
Sum of electronic and thermal Enthalpies -1114.819819 Eh
Sum of electronic and thermal Free Energies -1114.896479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1873 -1.0657 -2.9002 6.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1991 -159.7360 -144.4900 -6.1159 17.8284 0.7486

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