GENERAL INFO

Title: 000228740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142137
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: -695.030351441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1655 0.3438 -1.3381 1.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9539 -89.0041 -104.5891 1.0712 4.3633 -1.1022

JOB |

Energies

Energy Value Units
SCF Done: -695.030369139 Eh
Zero-point correction 0.304290 Eh
Thermal correction to Energy 0.321826 Eh
Thermal correction to Enthalpy 0.322770 Eh
Thermal correction to Gibbs Free Energy 0.256775 Eh
Sum of electronic and zero-point Energies -694.726079 Eh
Sum of electronic and thermal Energies -694.708543 Eh
Sum of electronic and thermal Enthalpies -694.707599 Eh
Sum of electronic and thermal Free Energies -694.773594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1433 -0.4499 -1.3089 1.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9218 -88.9502 -104.6052 0.5362 -4.2765 0.2350

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