GENERAL INFO

Title: 000127606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1079.33959826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0627 -3.0638 -4.0102 5.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6850 -150.3701 -142.5816 -1.4838 0.9076 4.4629

JOB |

Energies

Energy Value Units
SCF Done: -1079.33963746 Eh
Zero-point correction 0.443637 Eh
Thermal correction to Energy 0.470091 Eh
Thermal correction to Enthalpy 0.471035 Eh
Thermal correction to Gibbs Free Energy 0.384927 Eh
Sum of electronic and zero-point Energies -1078.896000 Eh
Sum of electronic and thermal Energies -1078.869546 Eh
Sum of electronic and thermal Enthalpies -1078.868602 Eh
Sum of electronic and thermal Free Energies -1078.954710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 -3.8505 -3.2625 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5963 -148.2873 -144.9800 -0.6482 0.6429 5.6078

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