GENERAL INFO

Title: 000160168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -694.996849383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4297 2.5971 -1.5371 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3215 -93.2572 -94.4686 -14.6364 7.1287 -3.3123

JOB |

Energies

Energy Value Units
SCF Done: -694.996835094 Eh
Zero-point correction 0.309626 Eh
Thermal correction to Energy 0.325456 Eh
Thermal correction to Enthalpy 0.326400 Eh
Thermal correction to Gibbs Free Energy 0.264787 Eh
Sum of electronic and zero-point Energies -694.687209 Eh
Sum of electronic and thermal Energies -694.671379 Eh
Sum of electronic and thermal Enthalpies -694.670435 Eh
Sum of electronic and thermal Free Energies -694.732048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4144 -3.0249 0.0198 3.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0830 -91.0708 -97.0438 16.2727 1.3016 -1.3254

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