GENERAL INFO

Title: 000248932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O
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: -852.976440251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9739 -0.2114 -2.1350 5.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0818 -121.1057 -128.5383 -1.5864 -11.8691 -0.6432

JOB |

Energies

Energy Value Units
SCF Done: -852.976437923 Eh
Zero-point correction 0.430186 Eh
Thermal correction to Energy 0.450130 Eh
Thermal correction to Enthalpy 0.451075 Eh
Thermal correction to Gibbs Free Energy 0.382471 Eh
Sum of electronic and zero-point Energies -852.546252 Eh
Sum of electronic and thermal Energies -852.526308 Eh
Sum of electronic and thermal Enthalpies -852.525363 Eh
Sum of electronic and thermal Free Energies -852.593967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9555 0.2257 -2.1760 5.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9580 -121.1048 -128.7519 -1.5907 12.4500 0.6565

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