GENERAL INFO

Title: 000246494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149732
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: -926.920039784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8362 -0.2922 -0.2487 5.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0632 -128.2674 -126.6961 -11.3503 -15.7129 2.9511

JOB |

Energies

Energy Value Units
SCF Done: -926.920034625 Eh
Zero-point correction 0.409443 Eh
Thermal correction to Energy 0.431068 Eh
Thermal correction to Enthalpy 0.432012 Eh
Thermal correction to Gibbs Free Energy 0.359552 Eh
Sum of electronic and zero-point Energies -926.510592 Eh
Sum of electronic and thermal Energies -926.488967 Eh
Sum of electronic and thermal Enthalpies -926.488023 Eh
Sum of electronic and thermal Free Energies -926.560483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8379 0.2543 -0.2518 5.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6171 -125.9656 -128.9265 -15.5697 11.8924 -2.7863

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