GENERAL INFO

Title: 000071620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46309
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: -926.939715559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 -0.4329 2.1017 2.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6994 -128.4016 -120.9801 2.1462 -6.7113 6.5966

JOB |

Energies

Energy Value Units
SCF Done: -926.939765227 Eh
Zero-point correction 0.405901 Eh
Thermal correction to Energy 0.429580 Eh
Thermal correction to Enthalpy 0.430524 Eh
Thermal correction to Gibbs Free Energy 0.352069 Eh
Sum of electronic and zero-point Energies -926.533864 Eh
Sum of electronic and thermal Energies -926.510185 Eh
Sum of electronic and thermal Enthalpies -926.509241 Eh
Sum of electronic and thermal Free Energies -926.587696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 0.4311 -2.0569 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7334 -128.4465 -121.8007 -1.6765 7.6372 6.8184

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