GENERAL INFO

Title: 000294650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O2
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: -1004.23293276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 1.0929 3.0096 3.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4914 -140.0308 -133.3498 2.0435 -1.0235 -14.4308

JOB |

Energies

Energy Value Units
SCF Done: -1004.23293092 Eh
Zero-point correction 0.443026 Eh
Thermal correction to Energy 0.466168 Eh
Thermal correction to Enthalpy 0.467112 Eh
Thermal correction to Gibbs Free Energy 0.390231 Eh
Sum of electronic and zero-point Energies -1003.789905 Eh
Sum of electronic and thermal Energies -1003.766763 Eh
Sum of electronic and thermal Enthalpies -1003.765819 Eh
Sum of electronic and thermal Free Energies -1003.842700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4897 -1.0303 -3.0120 3.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5465 -139.5770 -133.9473 -1.3975 0.3776 -14.8061

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