GENERAL INFO

Title: 000141475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73331
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: -731.861182174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3142 5.4784 0.7173 7.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4469 -105.7451 -102.6834 6.8759 -2.9270 3.8305

JOB |

Energies

Energy Value Units
SCF Done: -731.861170742 Eh
Zero-point correction 0.290156 Eh
Thermal correction to Energy 0.306726 Eh
Thermal correction to Enthalpy 0.307670 Eh
Thermal correction to Gibbs Free Energy 0.246237 Eh
Sum of electronic and zero-point Energies -731.571015 Eh
Sum of electronic and thermal Energies -731.554445 Eh
Sum of electronic and thermal Enthalpies -731.553501 Eh
Sum of electronic and thermal Free Energies -731.614934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2948 -5.5278 -0.3715 7.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9723 -106.2353 -103.1631 -6.7311 3.2102 4.1941

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