GENERAL INFO

Title: 000226766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.722468538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4654 -0.0998 1.0229 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4782 -125.5034 -125.9695 -10.6476 9.0579 -1.3504

JOB |

Energies

Energy Value Units
SCF Done: -925.722452224 Eh
Zero-point correction 0.386488 Eh
Thermal correction to Energy 0.408081 Eh
Thermal correction to Enthalpy 0.409025 Eh
Thermal correction to Gibbs Free Energy 0.335634 Eh
Sum of electronic and zero-point Energies -925.335964 Eh
Sum of electronic and thermal Energies -925.314371 Eh
Sum of electronic and thermal Enthalpies -925.313427 Eh
Sum of electronic and thermal Free Energies -925.386819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4576 0.1021 1.0339 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1360 -126.0253 -125.9989 -11.1979 -8.4556 1.2248

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