GENERAL INFO

Title: 000257892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O2
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: -962.614003231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -2.2184 -0.0031 2.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7647 -123.9222 -133.9040 0.4192 22.5676 0.0290

JOB |

Energies

Energy Value Units
SCF Done: -962.614001720 Eh
Zero-point correction 0.370230 Eh
Thermal correction to Energy 0.391864 Eh
Thermal correction to Enthalpy 0.392808 Eh
Thermal correction to Gibbs Free Energy 0.316315 Eh
Sum of electronic and zero-point Energies -962.243772 Eh
Sum of electronic and thermal Energies -962.222138 Eh
Sum of electronic and thermal Enthalpies -962.221193 Eh
Sum of electronic and thermal Free Energies -962.297687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 2.2181 0.0151 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1849 -123.5963 -132.4816 -0.3144 -21.1280 0.0844

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