GENERAL INFO

Title: 000182126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118395
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: -926.918413759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7391 -0.5198 2.5643 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3382 -127.4035 -126.3964 4.8426 4.9069 -6.3304

JOB |

Energies

Energy Value Units
SCF Done: -926.918434517 Eh
Zero-point correction 0.407860 Eh
Thermal correction to Energy 0.430957 Eh
Thermal correction to Enthalpy 0.431902 Eh
Thermal correction to Gibbs Free Energy 0.352888 Eh
Sum of electronic and zero-point Energies -926.510574 Eh
Sum of electronic and thermal Energies -926.487477 Eh
Sum of electronic and thermal Enthalpies -926.486533 Eh
Sum of electronic and thermal Free Energies -926.565547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7643 -0.5028 -2.5603 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1468 -127.6931 -126.4472 -4.7133 4.5061 6.4804

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