GENERAL INFO

Title: 000032934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22132
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: -510.232101123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 0.0127 0.0381 0.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1746 -86.7279 -82.7874 1.7804 0.6798 0.0388

JOB |

Energies

Energy Value Units
SCF Done: -510.232048056 Eh
Zero-point correction 0.356672 Eh
Thermal correction to Energy 0.373898 Eh
Thermal correction to Enthalpy 0.374842 Eh
Thermal correction to Gibbs Free Energy 0.309247 Eh
Sum of electronic and zero-point Energies -509.875376 Eh
Sum of electronic and thermal Energies -509.858150 Eh
Sum of electronic and thermal Enthalpies -509.857206 Eh
Sum of electronic and thermal Free Energies -509.922801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 -0.0061 -0.0398 0.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1772 -86.6285 -82.8938 -1.6373 -0.9840 -0.6339

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