GENERAL INFO

Title: 000244611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.008905665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4644 0.7384 -0.1297 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5194 -89.1066 -104.1766 4.0154 1.7059 -0.3837

JOB |

Energies

Energy Value Units
SCF Done: -695.008877493 Eh
Zero-point correction 0.307154 Eh
Thermal correction to Energy 0.323590 Eh
Thermal correction to Enthalpy 0.324534 Eh
Thermal correction to Gibbs Free Energy 0.261469 Eh
Sum of electronic and zero-point Energies -694.701724 Eh
Sum of electronic and thermal Energies -694.685287 Eh
Sum of electronic and thermal Enthalpies -694.684343 Eh
Sum of electronic and thermal Free Energies -694.747409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4261 0.8160 -0.0781 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8513 -88.7307 -103.9224 4.0384 2.5385 -0.5313

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