GENERAL INFO

Title: 000234068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O2
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: -1001.73030584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4360 -0.0463 0.0233 0.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2441 -123.4831 -135.8832 1.5007 -2.8339 -18.7129

JOB |

Energies

Energy Value Units
SCF Done: -1001.73018750 Eh
Zero-point correction 0.395589 Eh
Thermal correction to Energy 0.418919 Eh
Thermal correction to Enthalpy 0.419864 Eh
Thermal correction to Gibbs Free Energy 0.341248 Eh
Sum of electronic and zero-point Energies -1001.334599 Eh
Sum of electronic and thermal Energies -1001.311268 Eh
Sum of electronic and thermal Enthalpies -1001.310324 Eh
Sum of electronic and thermal Free Energies -1001.388939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 0.4379 -0.0242 0.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1132 -133.4212 -139.0335 0.0841 17.5628 0.1295

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