GENERAL INFO

Title: 000299182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O2
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: -850.762164750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6931 0.0000 0.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6582 -114.0038 -125.4221 0.0004 5.5602 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -850.762162036 Eh
Zero-point correction 0.390089 Eh
Thermal correction to Energy 0.414069 Eh
Thermal correction to Enthalpy 0.415013 Eh
Thermal correction to Gibbs Free Energy 0.335527 Eh
Sum of electronic and zero-point Energies -850.372073 Eh
Sum of electronic and thermal Energies -850.348093 Eh
Sum of electronic and thermal Enthalpies -850.347149 Eh
Sum of electronic and thermal Free Energies -850.426635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6931 0.0000 0.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7262 -114.0393 -125.3543 -0.0001 -5.6251 -0.0001

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