GENERAL INFO

Title: 000145243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.319320317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 -0.0569 -0.0822 0.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3341 -90.6594 -89.8469 0.2721 0.1701 0.4681

JOB |

Energies

Energy Value Units
SCF Done: -548.319334435 Eh
Zero-point correction 0.370677 Eh
Thermal correction to Energy 0.385310 Eh
Thermal correction to Enthalpy 0.386254 Eh
Thermal correction to Gibbs Free Energy 0.329637 Eh
Sum of electronic and zero-point Energies -547.948657 Eh
Sum of electronic and thermal Energies -547.934025 Eh
Sum of electronic and thermal Enthalpies -547.933080 Eh
Sum of electronic and thermal Free Energies -547.989697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 0.0565 0.0823 0.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3351 -90.6604 -89.8436 -0.2704 -0.1801 0.4632

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