GENERAL INFO

Title: 000179413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -731.816461377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1850 -1.5151 -0.8751 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3862 -108.3660 -100.4904 -2.6510 -0.7515 -2.0264

JOB |

Energies

Energy Value Units
SCF Done: -731.816469833 Eh
Zero-point correction 0.289219 Eh
Thermal correction to Energy 0.306023 Eh
Thermal correction to Enthalpy 0.306967 Eh
Thermal correction to Gibbs Free Energy 0.245892 Eh
Sum of electronic and zero-point Energies -731.527251 Eh
Sum of electronic and thermal Energies -731.510447 Eh
Sum of electronic and thermal Enthalpies -731.509503 Eh
Sum of electronic and thermal Free Energies -731.570578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0760 -1.7421 -0.6952 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2888 -109.0232 -99.9933 -1.5804 -0.0370 -0.8301

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