GENERAL INFO

Title: 000246495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.916574646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1910 0.6377 2.4853 4.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0869 -129.2158 -126.7265 1.3893 -0.2277 1.7788

JOB |

Energies

Energy Value Units
SCF Done: -926.916611944 Eh
Zero-point correction 0.408431 Eh
Thermal correction to Energy 0.430495 Eh
Thermal correction to Enthalpy 0.431439 Eh
Thermal correction to Gibbs Free Energy 0.357660 Eh
Sum of electronic and zero-point Energies -926.508181 Eh
Sum of electronic and thermal Energies -926.486117 Eh
Sum of electronic and thermal Enthalpies -926.485173 Eh
Sum of electronic and thermal Free Energies -926.558952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1680 -1.4730 2.1470 4.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3630 -127.6262 -128.1897 0.8766 0.7685 -2.2851

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