GENERAL INFO

Title: 000280995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.685462725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3398 -2.2820 0.0793 2.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6765 -91.4319 -90.5221 -4.9857 -1.1555 3.7593

JOB |

Energies

Energy Value Units
SCF Done: -618.685523739 Eh
Zero-point correction 0.282676 Eh
Thermal correction to Energy 0.297089 Eh
Thermal correction to Enthalpy 0.298033 Eh
Thermal correction to Gibbs Free Energy 0.240560 Eh
Sum of electronic and zero-point Energies -618.402848 Eh
Sum of electronic and thermal Energies -618.388435 Eh
Sum of electronic and thermal Enthalpies -618.387491 Eh
Sum of electronic and thermal Free Energies -618.444964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0688 2.2814 0.8144 2.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2883 -89.0388 -92.4600 -3.7521 -0.4355 -1.9543

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