GENERAL INFO

Title: 000005857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2546
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: -852.896401792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0953 0.8563 0.4781 1.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3034 -122.1528 -124.6790 -2.2120 -2.1576 1.1144

JOB |

Energies

Energy Value Units
SCF Done: -852.896436473 Eh
Zero-point correction 0.429306 Eh
Thermal correction to Energy 0.449067 Eh
Thermal correction to Enthalpy 0.450011 Eh
Thermal correction to Gibbs Free Energy 0.383144 Eh
Sum of electronic and zero-point Energies -852.467131 Eh
Sum of electronic and thermal Energies -852.447369 Eh
Sum of electronic and thermal Enthalpies -852.446425 Eh
Sum of electronic and thermal Free Energies -852.513293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1196 -0.8325 0.4630 1.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5110 -122.1443 -124.4948 -1.9276 1.7438 -1.2715

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