GENERAL INFO

Title: 000111351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88524
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: -694.979753848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4427 1.1259 -0.0547 1.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8047 -98.9005 -92.0472 -1.0833 3.8162 -1.7453

JOB |

Energies

Energy Value Units
SCF Done: -694.979668774 Eh
Zero-point correction 0.305011 Eh
Thermal correction to Energy 0.322365 Eh
Thermal correction to Enthalpy 0.323309 Eh
Thermal correction to Gibbs Free Energy 0.260008 Eh
Sum of electronic and zero-point Energies -694.674657 Eh
Sum of electronic and thermal Energies -694.657304 Eh
Sum of electronic and thermal Enthalpies -694.656360 Eh
Sum of electronic and thermal Free Energies -694.719661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4453 1.1225 0.0168 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6790 -98.4227 -92.7405 -1.6033 3.5381 -2.4372

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