GENERAL INFO

Title: 000017095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -510.226595880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5483 0.0617 0.1553 0.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1604 -87.0386 -82.6877 -0.2122 0.4730 -0.6524

JOB |

Energies

Energy Value Units
SCF Done: -510.226670800 Eh
Zero-point correction 0.357584 Eh
Thermal correction to Energy 0.375359 Eh
Thermal correction to Enthalpy 0.376304 Eh
Thermal correction to Gibbs Free Energy 0.309239 Eh
Sum of electronic and zero-point Energies -509.869087 Eh
Sum of electronic and thermal Energies -509.851311 Eh
Sum of electronic and thermal Enthalpies -509.850367 Eh
Sum of electronic and thermal Free Energies -509.917431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5482 0.0429 -0.1619 0.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3026 -86.8353 -82.8913 0.2633 0.4771 1.1272

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