GENERAL INFO

Title: 000079420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 1
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: -618.698970294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8534 3.6460 0.2573 3.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7527 -95.7524 -91.5362 -3.1298 -1.6118 0.0997

JOB |

Energies

Energy Value Units
SCF Done: -618.698973504 Eh
Zero-point correction 0.280012 Eh
Thermal correction to Energy 0.295170 Eh
Thermal correction to Enthalpy 0.296114 Eh
Thermal correction to Gibbs Free Energy 0.238038 Eh
Sum of electronic and zero-point Energies -618.418961 Eh
Sum of electronic and thermal Energies -618.403804 Eh
Sum of electronic and thermal Enthalpies -618.402860 Eh
Sum of electronic and thermal Free Energies -618.460936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7844 -3.6650 -0.2024 3.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5258 -95.9479 -91.5371 2.6334 1.5044 0.2227

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