GENERAL INFO

Title: 000245346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O3
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: -1078.20451914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4589 0.8816 1.6482 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0754 -152.9499 -142.8174 -3.9110 4.1712 9.5623

JOB |

Energies

Energy Value Units
SCF Done: -1078.20452286 Eh
Zero-point correction 0.423321 Eh
Thermal correction to Energy 0.448795 Eh
Thermal correction to Enthalpy 0.449740 Eh
Thermal correction to Gibbs Free Energy 0.362269 Eh
Sum of electronic and zero-point Energies -1077.781202 Eh
Sum of electronic and thermal Energies -1077.755728 Eh
Sum of electronic and thermal Enthalpies -1077.754783 Eh
Sum of electronic and thermal Free Energies -1077.842254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4542 -1.8733 -0.1298 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6079 -137.7536 -158.4091 1.5412 -4.7086 2.8319

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