GENERAL INFO

Title: 000144470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77187
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: -731.884816760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 0.8486 -1.6919 1.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9777 -93.0422 -104.1449 2.3086 -8.9770 8.9070

JOB |

Energies

Energy Value Units
SCF Done: -731.884832623 Eh
Zero-point correction 0.293363 Eh
Thermal correction to Energy 0.308725 Eh
Thermal correction to Enthalpy 0.309669 Eh
Thermal correction to Gibbs Free Energy 0.248643 Eh
Sum of electronic and zero-point Energies -731.591470 Eh
Sum of electronic and thermal Energies -731.576108 Eh
Sum of electronic and thermal Enthalpies -731.575163 Eh
Sum of electronic and thermal Free Energies -731.636189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 -0.8598 1.6964 1.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5851 -93.1324 -104.3637 -2.2623 8.5634 9.1154

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