GENERAL INFO

Title: 000004860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -931.602500099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4222 1.9452 3.1109 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4632 -137.2875 -125.8504 5.2332 -1.8209 1.0265

JOB |

Energies

Energy Value Units
SCF Done: -931.602397213 Eh
Zero-point correction 0.489845 Eh
Thermal correction to Energy 0.517774 Eh
Thermal correction to Enthalpy 0.518718 Eh
Thermal correction to Gibbs Free Energy 0.425914 Eh
Sum of electronic and zero-point Energies -931.112552 Eh
Sum of electronic and thermal Energies -931.084623 Eh
Sum of electronic and thermal Enthalpies -931.083679 Eh
Sum of electronic and thermal Free Energies -931.176483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3056 -3.1570 2.0126 4.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2946 -135.4639 -128.9526 2.1695 2.1445 -4.8943

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