GENERAL INFO

Title: 000265249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.451641973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8469 -0.5793 2.1757 6.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4986 -120.0875 -130.5253 10.0170 3.2880 -0.1818

JOB |

Energies

Energy Value Units
SCF Done: -924.451654043 Eh
Zero-point correction 0.364246 Eh
Thermal correction to Energy 0.384214 Eh
Thermal correction to Enthalpy 0.385158 Eh
Thermal correction to Gibbs Free Energy 0.316975 Eh
Sum of electronic and zero-point Energies -924.087408 Eh
Sum of electronic and thermal Energies -924.067440 Eh
Sum of electronic and thermal Enthalpies -924.066496 Eh
Sum of electronic and thermal Free Energies -924.134679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8440 0.3696 -2.2282 6.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0125 -119.8233 -130.5185 -9.5939 -2.5217 -0.5062

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