GENERAL INFO

Title: 000065008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 5
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: -1228.49423716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3350 -6.0712 0.4339 6.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2251 -174.5732 -161.5142 -3.6175 4.6831 1.7683

JOB |

Energies

Energy Value Units
SCF Done: -1228.49424562 Eh
Zero-point correction 0.431547 Eh
Thermal correction to Energy 0.458119 Eh
Thermal correction to Enthalpy 0.459063 Eh
Thermal correction to Gibbs Free Energy 0.376011 Eh
Sum of electronic and zero-point Energies -1228.062699 Eh
Sum of electronic and thermal Energies -1228.036126 Eh
Sum of electronic and thermal Enthalpies -1228.035182 Eh
Sum of electronic and thermal Free Energies -1228.118235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4576 -6.0329 -0.2577 6.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5118 -175.1604 -161.3102 4.6166 4.7058 -0.9838

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