GENERAL INFO

Title: 000077624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.862138343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 -0.6815 1.3252 1.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9650 -85.7426 -92.2950 -3.1358 3.4310 2.3366

JOB |

Energies

Energy Value Units
SCF Done: -619.862097149 Eh
Zero-point correction 0.305925 Eh
Thermal correction to Energy 0.320190 Eh
Thermal correction to Enthalpy 0.321134 Eh
Thermal correction to Gibbs Free Energy 0.264562 Eh
Sum of electronic and zero-point Energies -619.556172 Eh
Sum of electronic and thermal Energies -619.541907 Eh
Sum of electronic and thermal Enthalpies -619.540963 Eh
Sum of electronic and thermal Free Energies -619.597535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 -0.5799 1.3763 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1336 -85.7037 -92.4022 -3.0159 3.3718 2.0177

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