GENERAL INFO

Title: 000091745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -850.809329752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8644 0.0272 -2.6354 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9538 -115.7337 -122.1231 0.5552 -4.6547 -4.1637

JOB |

Energies

Energy Value Units
SCF Done: -850.809261212 Eh
Zero-point correction 0.397276 Eh
Thermal correction to Energy 0.417584 Eh
Thermal correction to Enthalpy 0.418528 Eh
Thermal correction to Gibbs Free Energy 0.348227 Eh
Sum of electronic and zero-point Energies -850.411985 Eh
Sum of electronic and thermal Energies -850.391677 Eh
Sum of electronic and thermal Enthalpies -850.390733 Eh
Sum of electronic and thermal Free Energies -850.461034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8586 -0.1534 -2.6331 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2920 -115.3972 -122.4239 0.6785 4.0139 4.2336

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