GENERAL INFO

Title: 000143242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 1
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: -887.458490248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2837 0.0009 -0.2161 4.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7799 -115.2181 -136.9098 -0.0023 -0.2285 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -887.458447608 Eh
Zero-point correction 0.366244 Eh
Thermal correction to Energy 0.385696 Eh
Thermal correction to Enthalpy 0.386641 Eh
Thermal correction to Gibbs Free Energy 0.319518 Eh
Sum of electronic and zero-point Energies -887.092203 Eh
Sum of electronic and thermal Energies -887.072751 Eh
Sum of electronic and thermal Enthalpies -887.071807 Eh
Sum of electronic and thermal Free Energies -887.138929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2892 0.0009 0.0262 4.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9521 -115.2185 -136.9081 -0.0015 0.9535 -0.0042

Report data Creative Commons License
This HTML file Creative Commons License