GENERAL INFO

Title: 000076895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -624.379688894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7774 0.0243 0.0451 0.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6302 -96.4586 -104.3322 -0.0745 -0.5248 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -624.379662458 Eh
Zero-point correction 0.376653 Eh
Thermal correction to Energy 0.394726 Eh
Thermal correction to Enthalpy 0.395670 Eh
Thermal correction to Gibbs Free Energy 0.332462 Eh
Sum of electronic and zero-point Energies -624.003009 Eh
Sum of electronic and thermal Energies -623.984937 Eh
Sum of electronic and thermal Enthalpies -623.983993 Eh
Sum of electronic and thermal Free Energies -624.047201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4336 -0.6416 -0.0825 0.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2407 -98.1457 -104.3451 -1.1205 0.2357 -0.5001

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