GENERAL INFO

Title: 000256419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H36O2
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: -1009.00283395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 2.2897 -1.3029 2.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0538 -141.9535 -148.4599 -0.8714 1.1204 1.1507

JOB |

Energies

Energy Value Units
SCF Done: -1009.00281528 Eh
Zero-point correction 0.534663 Eh
Thermal correction to Energy 0.559199 Eh
Thermal correction to Enthalpy 0.560143 Eh
Thermal correction to Gibbs Free Energy 0.482348 Eh
Sum of electronic and zero-point Energies -1008.468152 Eh
Sum of electronic and thermal Energies -1008.443617 Eh
Sum of electronic and thermal Enthalpies -1008.442673 Eh
Sum of electronic and thermal Free Energies -1008.520467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0941 -2.3622 -1.1660 2.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0483 -142.1581 -148.2618 -0.9075 -1.1243 -1.4891

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