GENERAL INFO

Title: 000293172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O
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: -851.796308712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0009 1.0528 1.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4288 -126.7051 -120.9041 -0.5081 0.0172 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -851.796289067 Eh
Zero-point correction 0.401389 Eh
Thermal correction to Energy 0.424311 Eh
Thermal correction to Enthalpy 0.425256 Eh
Thermal correction to Gibbs Free Energy 0.346526 Eh
Sum of electronic and zero-point Energies -851.394901 Eh
Sum of electronic and thermal Energies -851.371978 Eh
Sum of electronic and thermal Enthalpies -851.371033 Eh
Sum of electronic and thermal Free Energies -851.449763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 1.0531 0.0001 1.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4009 -121.0549 -126.7340 0.0113 0.2051 -0.0061

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