GENERAL INFO

Title: 000162520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -851.797327762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4308 -1.2635 -0.1084 1.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2880 -114.2886 -132.9223 -7.8517 -1.2800 -1.5423

JOB |

Energies

Energy Value Units
SCF Done: -851.797324268 Eh
Zero-point correction 0.402212 Eh
Thermal correction to Energy 0.423941 Eh
Thermal correction to Enthalpy 0.424886 Eh
Thermal correction to Gibbs Free Energy 0.352880 Eh
Sum of electronic and zero-point Energies -851.395112 Eh
Sum of electronic and thermal Energies -851.373383 Eh
Sum of electronic and thermal Enthalpies -851.372439 Eh
Sum of electronic and thermal Free Energies -851.444444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4397 1.2600 -0.1129 1.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3972 -113.9880 -132.9325 -7.7823 1.3251 1.4526

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