GENERAL INFO

Title: 000264836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.878913180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4812 -0.7151 -2.6484 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5838 -83.4688 -98.2284 -1.7680 -5.5516 -0.2346

JOB |

Energies

Energy Value Units
SCF Done: -619.878936990 Eh
Zero-point correction 0.299613 Eh
Thermal correction to Energy 0.317107 Eh
Thermal correction to Enthalpy 0.318051 Eh
Thermal correction to Gibbs Free Energy 0.255242 Eh
Sum of electronic and zero-point Energies -619.579324 Eh
Sum of electronic and thermal Energies -619.561830 Eh
Sum of electronic and thermal Enthalpies -619.560886 Eh
Sum of electronic and thermal Free Energies -619.623695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4048 1.1863 2.5167 3.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9652 -84.1505 -97.9444 2.7414 5.0514 -2.4009

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