GENERAL INFO

Title: 000251327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.608447265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0007 0.0008 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5116 -95.5227 -103.3419 3.9360 5.9058 -5.6203

JOB |

Energies

Energy Value Units
SCF Done: -698.608437494 Eh
Zero-point correction 0.377183 Eh
Thermal correction to Energy 0.393276 Eh
Thermal correction to Enthalpy 0.394220 Eh
Thermal correction to Gibbs Free Energy 0.334618 Eh
Sum of electronic and zero-point Energies -698.231254 Eh
Sum of electronic and thermal Energies -698.215161 Eh
Sum of electronic and thermal Enthalpies -698.214217 Eh
Sum of electronic and thermal Free Energies -698.273820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0007 0.0008 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6048 -95.4804 -103.2911 3.9306 -5.9293 5.5675

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