GENERAL INFO

Title: 000259036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.153249118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2169 5.2224 -2.3226 7.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4617 -148.1028 -137.6153 2.2300 -9.2531 0.6875

JOB |

Energies

Energy Value Units
SCF Done: -966.153256244 Eh
Zero-point correction 0.438062 Eh
Thermal correction to Energy 0.460126 Eh
Thermal correction to Enthalpy 0.461071 Eh
Thermal correction to Gibbs Free Energy 0.388620 Eh
Sum of electronic and zero-point Energies -965.715194 Eh
Sum of electronic and thermal Energies -965.693130 Eh
Sum of electronic and thermal Enthalpies -965.692186 Eh
Sum of electronic and thermal Free Energies -965.764636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2101 -5.2054 -2.3751 7.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6963 -148.6208 -137.6608 2.0565 9.1012 -0.8896

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