GENERAL INFO

Title: 000291746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O
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: -656.701035694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -2.2647 0.9563 2.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1000 -92.1971 -100.4999 9.6836 -2.9005 8.0864

JOB |

Energies

Energy Value Units
SCF Done: -656.701050650 Eh
Zero-point correction 0.288031 Eh
Thermal correction to Energy 0.303008 Eh
Thermal correction to Enthalpy 0.303953 Eh
Thermal correction to Gibbs Free Energy 0.244937 Eh
Sum of electronic and zero-point Energies -656.413020 Eh
Sum of electronic and thermal Energies -656.398042 Eh
Sum of electronic and thermal Enthalpies -656.397098 Eh
Sum of electronic and thermal Free Energies -656.456113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2824 2.2265 -1.0316 2.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8771 -92.0596 -101.1146 -9.0463 2.8258 7.9546

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