GENERAL INFO

Title: 000021832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14061
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: -510.260638186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 0.0287 -0.0549 0.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3205 -85.6905 -84.1040 -0.2308 0.1943 0.6428

JOB |

Energies

Energy Value Units
SCF Done: -510.260628277 Eh
Zero-point correction 0.361705 Eh
Thermal correction to Energy 0.377462 Eh
Thermal correction to Enthalpy 0.378406 Eh
Thermal correction to Gibbs Free Energy 0.316273 Eh
Sum of electronic and zero-point Energies -509.898923 Eh
Sum of electronic and thermal Energies -509.883166 Eh
Sum of electronic and thermal Enthalpies -509.882222 Eh
Sum of electronic and thermal Free Energies -509.944355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0405 0.0305 -0.0538 0.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3181 -85.7339 -84.0566 -0.2211 0.1881 0.5793

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