GENERAL INFO

Title: 000175126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.029651325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 -1.7848 -0.9975 2.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5878 -95.4262 -98.8938 0.0351 5.6365 -4.2260

JOB |

Energies

Energy Value Units
SCF Done: -695.029617734 Eh
Zero-point correction 0.305527 Eh
Thermal correction to Energy 0.322995 Eh
Thermal correction to Enthalpy 0.323939 Eh
Thermal correction to Gibbs Free Energy 0.259356 Eh
Sum of electronic and zero-point Energies -694.724091 Eh
Sum of electronic and thermal Energies -694.706623 Eh
Sum of electronic and thermal Enthalpies -694.705678 Eh
Sum of electronic and thermal Free Energies -694.770262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6160 1.7051 -1.0848 2.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4464 -95.1303 -99.7540 -0.9345 -4.9834 4.1708

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