GENERAL INFO

Title: 000256737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O3
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: -924.773224726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0034 2.6207 -0.3913 4.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8910 -123.5397 -123.8631 3.1029 5.7280 0.5715

JOB |

Energies

Energy Value Units
SCF Done: -924.773232938 Eh
Zero-point correction 0.383378 Eh
Thermal correction to Energy 0.402308 Eh
Thermal correction to Enthalpy 0.403252 Eh
Thermal correction to Gibbs Free Energy 0.337709 Eh
Sum of electronic and zero-point Energies -924.389855 Eh
Sum of electronic and thermal Energies -924.370925 Eh
Sum of electronic and thermal Enthalpies -924.369981 Eh
Sum of electronic and thermal Free Energies -924.435524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0337 -2.5815 0.4170 4.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1589 -123.4955 -123.8078 -3.8555 -5.4438 0.5063

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