GENERAL INFO

Title: 000266198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.10798312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4803 -2.3095 0.5125 2.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6457 -134.2269 -139.8180 -6.9326 -19.1428 8.8451

JOB |

Energies

Energy Value Units
SCF Done: -1002.10794000 Eh
Zero-point correction 0.416067 Eh
Thermal correction to Energy 0.436702 Eh
Thermal correction to Enthalpy 0.437647 Eh
Thermal correction to Gibbs Free Energy 0.366612 Eh
Sum of electronic and zero-point Energies -1001.691873 Eh
Sum of electronic and thermal Energies -1001.671238 Eh
Sum of electronic and thermal Enthalpies -1001.670293 Eh
Sum of electronic and thermal Free Energies -1001.741328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5242 2.2471 0.7070 2.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9670 -133.2169 -141.4838 -8.9746 18.5886 -7.8584

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