GENERAL INFO

Title: 000233384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O2
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: -849.633793646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0340 2.8012 0.8868 3.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8405 -123.8350 -119.7103 -4.8891 -2.3871 -0.7932

JOB |

Energies

Energy Value Units
SCF Done: -849.633842534 Eh
Zero-point correction 0.379771 Eh
Thermal correction to Energy 0.397637 Eh
Thermal correction to Enthalpy 0.398581 Eh
Thermal correction to Gibbs Free Energy 0.335882 Eh
Sum of electronic and zero-point Energies -849.254072 Eh
Sum of electronic and thermal Energies -849.236206 Eh
Sum of electronic and thermal Enthalpies -849.235261 Eh
Sum of electronic and thermal Free Energies -849.297961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 2.8397 -0.7642 3.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5618 -123.8351 -119.7095 4.6483 -1.9952 0.6829

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