GENERAL INFO

Title: 000242490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O4
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: -1154.46434909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8470 -3.0186 2.3193 6.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1566 -149.7809 -160.1609 5.0725 -22.4401 -4.4531

JOB |

Energies

Energy Value Units
SCF Done: -1154.46431641 Eh
Zero-point correction 0.452498 Eh
Thermal correction to Energy 0.476607 Eh
Thermal correction to Enthalpy 0.477551 Eh
Thermal correction to Gibbs Free Energy 0.401130 Eh
Sum of electronic and zero-point Energies -1154.011819 Eh
Sum of electronic and thermal Energies -1153.987710 Eh
Sum of electronic and thermal Enthalpies -1153.986766 Eh
Sum of electronic and thermal Free Energies -1154.063187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7943 3.0804 2.3472 6.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1774 -150.0315 -160.5615 5.9505 22.9630 3.9996

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