GENERAL INFO

Title: 000170648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 4
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: -1153.35041039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 0.0129 -0.5697 0.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4879 -168.2385 -140.3158 -18.4375 -1.1670 -1.8619

JOB |

Energies

Energy Value Units
SCF Done: -1153.35032389 Eh
Zero-point correction 0.427128 Eh
Thermal correction to Energy 0.452224 Eh
Thermal correction to Enthalpy 0.453169 Eh
Thermal correction to Gibbs Free Energy 0.362052 Eh
Sum of electronic and zero-point Energies -1152.923196 Eh
Sum of electronic and thermal Energies -1152.898100 Eh
Sum of electronic and thermal Enthalpies -1152.897155 Eh
Sum of electronic and thermal Free Energies -1152.988272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 -0.1062 0.5599 0.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5843 -166.7651 -141.6954 18.1546 4.1182 -6.3183

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