GENERAL INFO

Title: 000184807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -693.803453717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9282 -1.5559 -2.2677 2.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4740 -89.1896 -100.4943 -2.2189 -1.5515 -4.5569

JOB |

Energies

Energy Value Units
SCF Done: -693.803370122 Eh
Zero-point correction 0.287450 Eh
Thermal correction to Energy 0.302419 Eh
Thermal correction to Enthalpy 0.303364 Eh
Thermal correction to Gibbs Free Energy 0.244893 Eh
Sum of electronic and zero-point Energies -693.515921 Eh
Sum of electronic and thermal Energies -693.500951 Eh
Sum of electronic and thermal Enthalpies -693.500007 Eh
Sum of electronic and thermal Free Energies -693.558477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9462 -1.3803 -2.3717 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5895 -88.4244 -101.4844 -2.1837 -2.0470 -3.5676

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