GENERAL INFO

Title: 000183731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2
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: -926.915671499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 -2.8199 -0.1644 2.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1888 -125.3940 -134.4514 11.9915 1.3428 1.0456

JOB |

Energies

Energy Value Units
SCF Done: -926.915639686 Eh
Zero-point correction 0.407386 Eh
Thermal correction to Energy 0.429421 Eh
Thermal correction to Enthalpy 0.430365 Eh
Thermal correction to Gibbs Free Energy 0.354239 Eh
Sum of electronic and zero-point Energies -926.508253 Eh
Sum of electronic and thermal Energies -926.486218 Eh
Sum of electronic and thermal Enthalpies -926.485274 Eh
Sum of electronic and thermal Free Energies -926.561401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2585 2.8337 -0.1536 2.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2179 -127.6537 -134.5726 -12.1305 0.3505 -0.1207

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