GENERAL INFO

Title: 000275164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.563990013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 4.7578 0.0037 4.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6316 -134.1020 -127.5702 -0.0186 0.6936 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -924.563908452 Eh
Zero-point correction 0.359695 Eh
Thermal correction to Energy 0.382691 Eh
Thermal correction to Enthalpy 0.383635 Eh
Thermal correction to Gibbs Free Energy 0.306481 Eh
Sum of electronic and zero-point Energies -924.204213 Eh
Sum of electronic and thermal Energies -924.181218 Eh
Sum of electronic and thermal Enthalpies -924.180274 Eh
Sum of electronic and thermal Free Energies -924.257428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0014 4.7580 4.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6179 -127.5829 -136.1002 0.3726 -0.0006 0.0014

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