GENERAL INFO

Title: 000158162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -849.598075093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 0.2066 -1.2961 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2323 -112.4486 -125.1166 -1.0850 0.3393 -2.2032

JOB |

Energies

Energy Value Units
SCF Done: -849.598045705 Eh
Zero-point correction 0.370645 Eh
Thermal correction to Energy 0.392789 Eh
Thermal correction to Enthalpy 0.393733 Eh
Thermal correction to Gibbs Free Energy 0.317169 Eh
Sum of electronic and zero-point Energies -849.227401 Eh
Sum of electronic and thermal Energies -849.205257 Eh
Sum of electronic and thermal Enthalpies -849.204313 Eh
Sum of electronic and thermal Free Energies -849.280876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 0.2753 -1.2730 1.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6232 -112.0625 -125.4447 -1.5968 0.3869 -0.9308

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