GENERAL INFO

Title: 000177298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1150.88845023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0186 -1.6925 -2.2515 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6497 -158.5867 -140.4154 -4.1256 5.0679 2.1104

JOB |

Energies

Energy Value Units
SCF Done: -1150.88846040 Eh
Zero-point correction 0.380798 Eh
Thermal correction to Energy 0.405106 Eh
Thermal correction to Enthalpy 0.406051 Eh
Thermal correction to Gibbs Free Energy 0.327727 Eh
Sum of electronic and zero-point Energies -1150.507662 Eh
Sum of electronic and thermal Energies -1150.483354 Eh
Sum of electronic and thermal Enthalpies -1150.482410 Eh
Sum of electronic and thermal Free Energies -1150.560733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 -1.5127 2.2725 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4733 -158.7768 -139.9168 4.4492 4.3075 -0.3042

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