GENERAL INFO

Title: 000141870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73031
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: -694.977484596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.3191 0.0009 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4459 -106.1367 -97.6403 -0.0001 -0.0098 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -694.977484580 Eh
Zero-point correction 0.303304 Eh
Thermal correction to Energy 0.321016 Eh
Thermal correction to Enthalpy 0.321960 Eh
Thermal correction to Gibbs Free Energy 0.259188 Eh
Sum of electronic and zero-point Energies -694.674181 Eh
Sum of electronic and thermal Energies -694.656468 Eh
Sum of electronic and thermal Enthalpies -694.655524 Eh
Sum of electronic and thermal Free Energies -694.718296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.3191 0.0000 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4459 -106.2384 -97.6403 0.0001 0.0163 0.0000

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