GENERAL INFO

Title: 000097742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 3
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: -1075.75758082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 -1.2577 3.4603 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6512 -153.0650 -139.4174 1.2583 -27.6966 -0.6712

JOB |

Energies

Energy Value Units
SCF Done: -1075.75760194 Eh
Zero-point correction 0.380454 Eh
Thermal correction to Energy 0.403407 Eh
Thermal correction to Enthalpy 0.404351 Eh
Thermal correction to Gibbs Free Energy 0.325913 Eh
Sum of electronic and zero-point Energies -1075.377148 Eh
Sum of electronic and thermal Energies -1075.354195 Eh
Sum of electronic and thermal Enthalpies -1075.353251 Eh
Sum of electronic and thermal Free Energies -1075.431689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 -3.6810 0.0620 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2002 -140.3588 -152.5169 -26.6387 -5.5565 3.4391

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