GENERAL INFO

Title: 000114864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -655.784531464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0112 0.5353 1.1747 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3244 -88.6324 -91.8125 -0.7314 -5.5250 -1.1887

JOB |

Energies

Energy Value Units
SCF Done: -655.784507347 Eh
Zero-point correction 0.278595 Eh
Thermal correction to Energy 0.294587 Eh
Thermal correction to Enthalpy 0.295531 Eh
Thermal correction to Gibbs Free Energy 0.233856 Eh
Sum of electronic and zero-point Energies -655.505913 Eh
Sum of electronic and thermal Energies -655.489921 Eh
Sum of electronic and thermal Enthalpies -655.488977 Eh
Sum of electronic and thermal Free Energies -655.550652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0459 -0.5582 1.1331 1.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7369 -88.6131 -91.2343 -0.5996 5.6900 1.2409

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