GENERAL INFO

Title: 000298228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O6
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: -1264.30011872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4408 -3.2158 -2.1292 3.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8111 -146.4420 -139.0701 -2.8393 -1.2541 6.7306

JOB |

Energies

Energy Value Units
SCF Done: -1264.30016231 Eh
Zero-point correction 0.410151 Eh
Thermal correction to Energy 0.434968 Eh
Thermal correction to Enthalpy 0.435912 Eh
Thermal correction to Gibbs Free Energy 0.353073 Eh
Sum of electronic and zero-point Energies -1263.890011 Eh
Sum of electronic and thermal Energies -1263.865194 Eh
Sum of electronic and thermal Enthalpies -1263.864250 Eh
Sum of electronic and thermal Free Energies -1263.947089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 3.2266 2.1552 3.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1664 -148.1662 -138.9077 3.3313 1.7580 6.2231

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