GENERAL INFO

Title: 000025209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.482639063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0159 -0.0022 0.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5103 -95.6518 -89.6494 -0.6818 -0.8014 0.0757

JOB |

Energies

Energy Value Units
SCF Done: -549.482597527 Eh
Zero-point correction 0.385298 Eh
Thermal correction to Energy 0.404355 Eh
Thermal correction to Enthalpy 0.405299 Eh
Thermal correction to Gibbs Free Energy 0.334638 Eh
Sum of electronic and zero-point Energies -549.097300 Eh
Sum of electronic and thermal Energies -549.078242 Eh
Sum of electronic and thermal Enthalpies -549.077298 Eh
Sum of electronic and thermal Free Energies -549.147960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0161 -0.0022 0.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4210 -95.7447 -89.6524 0.0408 0.8058 0.0299

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