GENERAL INFO

Title: 000259027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160592
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: -1078.18136827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7070 1.3549 -2.5850 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6665 -122.3745 -154.4824 -6.6599 -16.8260 0.4779

JOB |

Energies

Energy Value Units
SCF Done: -1078.18140156 Eh
Zero-point correction 0.426158 Eh
Thermal correction to Energy 0.449878 Eh
Thermal correction to Enthalpy 0.450822 Eh
Thermal correction to Gibbs Free Energy 0.374099 Eh
Sum of electronic and zero-point Energies -1077.755243 Eh
Sum of electronic and thermal Energies -1077.731524 Eh
Sum of electronic and thermal Enthalpies -1077.730580 Eh
Sum of electronic and thermal Free Energies -1077.807303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7655 -1.2759 -2.6084 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2241 -123.0348 -154.7054 -8.2324 16.7253 0.5694

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