GENERAL INFO

Title: 000180384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109542
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: -926.910208190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4625 -0.0693 0.1328 0.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5864 -139.5702 -125.0040 2.6150 3.0935 1.0019

JOB |

Energies

Energy Value Units
SCF Done: -926.910137189 Eh
Zero-point correction 0.408594 Eh
Thermal correction to Energy 0.430341 Eh
Thermal correction to Enthalpy 0.431286 Eh
Thermal correction to Gibbs Free Energy 0.354911 Eh
Sum of electronic and zero-point Energies -926.501543 Eh
Sum of electronic and thermal Energies -926.479796 Eh
Sum of electronic and thermal Enthalpies -926.478852 Eh
Sum of electronic and thermal Free Energies -926.555227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4542 -0.1589 0.0701 0.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7865 -125.2124 -139.3068 2.9752 2.1658 2.6661

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