GENERAL INFO

Title: 000128150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 6
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: -1303.54749673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5150 1.8233 3.1493 4.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7116 -150.4268 -163.2185 -0.8058 4.2318 10.3766

JOB |

Energies

Energy Value Units
SCF Done: -1303.54750212 Eh
Zero-point correction 0.436312 Eh
Thermal correction to Energy 0.463889 Eh
Thermal correction to Enthalpy 0.464833 Eh
Thermal correction to Gibbs Free Energy 0.379400 Eh
Sum of electronic and zero-point Energies -1303.111190 Eh
Sum of electronic and thermal Energies -1303.083613 Eh
Sum of electronic and thermal Enthalpies -1303.082669 Eh
Sum of electronic and thermal Free Energies -1303.168103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5296 -2.0402 3.0008 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7235 -149.0516 -164.9885 -0.8246 -4.8114 -9.3770

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