GENERAL INFO

Title: 000010596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7509
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: -849.634730584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2116 2.3766 2.0462 3.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2887 -114.9155 -121.5626 -8.4065 5.0827 -0.0463

JOB |

Energies

Energy Value Units
SCF Done: -849.634749657 Eh
Zero-point correction 0.379210 Eh
Thermal correction to Energy 0.397267 Eh
Thermal correction to Enthalpy 0.398212 Eh
Thermal correction to Gibbs Free Energy 0.334742 Eh
Sum of electronic and zero-point Energies -849.255540 Eh
Sum of electronic and thermal Energies -849.237482 Eh
Sum of electronic and thermal Enthalpies -849.236538 Eh
Sum of electronic and thermal Free Energies -849.300007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1816 2.4145 2.0044 3.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0412 -115.1968 -121.6330 -8.7779 5.0157 -0.0881

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