GENERAL INFO

Title: 000230232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140978
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: -1264.33279985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8893 1.2765 5.7249 7.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7460 -164.4838 -146.9167 6.8727 -14.1308 1.8583

JOB |

Energies

Energy Value Units
SCF Done: -1264.33281475 Eh
Zero-point correction 0.407921 Eh
Thermal correction to Energy 0.434727 Eh
Thermal correction to Enthalpy 0.435671 Eh
Thermal correction to Gibbs Free Energy 0.348754 Eh
Sum of electronic and zero-point Energies -1263.924894 Eh
Sum of electronic and thermal Energies -1263.898088 Eh
Sum of electronic and thermal Enthalpies -1263.897144 Eh
Sum of electronic and thermal Free Energies -1263.984061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5214 -1.6308 5.8709 7.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4893 -163.8369 -148.2644 5.4159 16.3515 -1.7447

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