GENERAL INFO

Title: 000019773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32
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: -589.950025009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 0.1921 -0.0225 0.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6941 -100.8063 -100.5468 0.3453 -0.2748 -0.7874

JOB |

Energies

Energy Value Units
SCF Done: -589.950071488 Eh
Zero-point correction 0.436210 Eh
Thermal correction to Energy 0.456932 Eh
Thermal correction to Enthalpy 0.457876 Eh
Thermal correction to Gibbs Free Energy 0.385149 Eh
Sum of electronic and zero-point Energies -589.513861 Eh
Sum of electronic and thermal Energies -589.493140 Eh
Sum of electronic and thermal Enthalpies -589.492196 Eh
Sum of electronic and thermal Free Energies -589.564922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0490 0.1910 -0.0247 0.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6775 -100.8190 -100.5314 0.3470 -0.2939 -0.7799

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