GENERAL INFO

Title: 000013471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -852.898700576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 0.8497 1.0177 1.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2521 -127.1183 -126.0591 2.5538 5.3940 -2.9742

JOB |

Energies

Energy Value Units
SCF Done: -852.898705222 Eh
Zero-point correction 0.429271 Eh
Thermal correction to Energy 0.449263 Eh
Thermal correction to Enthalpy 0.450208 Eh
Thermal correction to Gibbs Free Energy 0.382785 Eh
Sum of electronic and zero-point Energies -852.469434 Eh
Sum of electronic and thermal Energies -852.449442 Eh
Sum of electronic and thermal Enthalpies -852.448498 Eh
Sum of electronic and thermal Free Energies -852.515920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1277 0.8806 0.9922 1.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3565 -127.3635 -125.6329 2.7512 5.3934 -2.9078

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