GENERAL INFO

Title: 000224451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O5
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: -1190.36580181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7707 -4.8149 -1.3743 5.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4115 -153.9701 -155.1184 7.6395 -11.6767 -2.6236

JOB |

Energies

Energy Value Units
SCF Done: -1190.36580901 Eh
Zero-point correction 0.426951 Eh
Thermal correction to Energy 0.451587 Eh
Thermal correction to Enthalpy 0.452531 Eh
Thermal correction to Gibbs Free Energy 0.374944 Eh
Sum of electronic and zero-point Energies -1189.938858 Eh
Sum of electronic and thermal Energies -1189.914222 Eh
Sum of electronic and thermal Enthalpies -1189.913278 Eh
Sum of electronic and thermal Free Energies -1189.990865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6842 4.8420 1.4489 5.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7780 -152.9114 -155.1260 -5.7666 10.8789 -3.1337

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