GENERAL INFO

Title: 000179197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110260
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: -926.909959015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1564 1.7776 -0.9301 2.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7373 -119.8166 -135.5377 -4.6927 -0.5353 -2.6815

JOB |

Energies

Energy Value Units
SCF Done: -926.909865392 Eh
Zero-point correction 0.406917 Eh
Thermal correction to Energy 0.429604 Eh
Thermal correction to Enthalpy 0.430549 Eh
Thermal correction to Gibbs Free Energy 0.352308 Eh
Sum of electronic and zero-point Energies -926.502949 Eh
Sum of electronic and thermal Energies -926.480261 Eh
Sum of electronic and thermal Enthalpies -926.479317 Eh
Sum of electronic and thermal Free Energies -926.557558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7849 -1.9313 1.3267 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4897 -123.8292 -134.1923 6.5836 -1.3744 -4.7386

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