GENERAL INFO

Title: 000062161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -659.029526220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 -4.4449 -0.1578 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2441 -119.1648 -91.7092 14.0140 -0.3138 0.2427

JOB |

Energies

Energy Value Units
SCF Done: -659.029485905 Eh
Zero-point correction 0.324834 Eh
Thermal correction to Energy 0.343472 Eh
Thermal correction to Enthalpy 0.344416 Eh
Thermal correction to Gibbs Free Energy 0.273929 Eh
Sum of electronic and zero-point Energies -658.704652 Eh
Sum of electronic and thermal Energies -658.686014 Eh
Sum of electronic and thermal Enthalpies -658.685070 Eh
Sum of electronic and thermal Free Energies -658.755557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3297 -4.4378 -0.0106 4.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1038 -116.0791 -91.9083 15.8301 -1.3166 2.4364

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