GENERAL INFO

Title: 000274394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.896266609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5249 1.9150 0.8732 2.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3287 -101.7538 -102.8499 2.1422 2.6301 -0.3972

JOB |

Energies

Energy Value Units
SCF Done: -731.896247764 Eh
Zero-point correction 0.295831 Eh
Thermal correction to Energy 0.310165 Eh
Thermal correction to Enthalpy 0.311109 Eh
Thermal correction to Gibbs Free Energy 0.253352 Eh
Sum of electronic and zero-point Energies -731.600417 Eh
Sum of electronic and thermal Energies -731.586083 Eh
Sum of electronic and thermal Enthalpies -731.585139 Eh
Sum of electronic and thermal Free Energies -731.642896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5362 2.0732 -0.3457 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4726 -101.9269 -102.6212 -3.1437 1.8535 0.6583

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