GENERAL INFO

Title: 000109182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
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: -698.577729753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6679 1.8752 -2.2296 4.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5190 -98.2383 -100.5467 4.3116 -4.6469 -2.7595

JOB |

Energies

Energy Value Units
SCF Done: -698.577714262 Eh
Zero-point correction 0.369765 Eh
Thermal correction to Energy 0.390379 Eh
Thermal correction to Enthalpy 0.391323 Eh
Thermal correction to Gibbs Free Energy 0.319122 Eh
Sum of electronic and zero-point Energies -698.207949 Eh
Sum of electronic and thermal Energies -698.187336 Eh
Sum of electronic and thermal Enthalpies -698.186391 Eh
Sum of electronic and thermal Free Energies -698.258593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6599 1.6020 2.4447 4.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5041 -97.9924 -101.2420 -3.3315 -5.5683 2.7534

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