GENERAL INFO

Title: 000223051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1154.46902154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4517 -0.7353 2.5018 2.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5050 -147.5366 -152.2043 -13.4463 -5.4677 3.3885

JOB |

Energies

Energy Value Units
SCF Done: -1154.46899583 Eh
Zero-point correction 0.449049 Eh
Thermal correction to Energy 0.476249 Eh
Thermal correction to Enthalpy 0.477193 Eh
Thermal correction to Gibbs Free Energy 0.391122 Eh
Sum of electronic and zero-point Energies -1154.019947 Eh
Sum of electronic and thermal Energies -1153.992747 Eh
Sum of electronic and thermal Enthalpies -1153.991803 Eh
Sum of electronic and thermal Free Energies -1154.077873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 0.5014 2.7001 2.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3034 -148.6514 -151.9002 -12.7147 5.7860 -3.4452

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