GENERAL INFO

Title: 000227648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O
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: -774.506668989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2529 1.5565 -0.0293 4.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5011 -107.1786 -115.7292 -6.4317 0.1139 -0.2580

JOB |

Energies

Energy Value Units
SCF Done: -774.506652852 Eh
Zero-point correction 0.371203 Eh
Thermal correction to Energy 0.390098 Eh
Thermal correction to Enthalpy 0.391042 Eh
Thermal correction to Gibbs Free Energy 0.326273 Eh
Sum of electronic and zero-point Energies -774.135450 Eh
Sum of electronic and thermal Energies -774.116555 Eh
Sum of electronic and thermal Enthalpies -774.115611 Eh
Sum of electronic and thermal Free Energies -774.180379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2405 1.5890 0.0590 4.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0743 -107.3303 -115.7336 6.8080 0.2438 0.1742

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