GENERAL INFO

Title: 000249272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.832475923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2158 -4.1827 0.7445 5.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8172 -95.1094 -97.5753 17.9094 -0.3860 0.9317

JOB |

Energies

Energy Value Units
SCF Done: -693.832387317 Eh
Zero-point correction 0.285416 Eh
Thermal correction to Energy 0.301014 Eh
Thermal correction to Enthalpy 0.301959 Eh
Thermal correction to Gibbs Free Energy 0.241828 Eh
Sum of electronic and zero-point Energies -693.546972 Eh
Sum of electronic and thermal Energies -693.531373 Eh
Sum of electronic and thermal Enthalpies -693.530429 Eh
Sum of electronic and thermal Free Energies -693.590559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1113 -3.9814 1.6906 5.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5528 -95.2751 -98.1729 17.8117 -4.6399 0.8707

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