GENERAL INFO

Title: 000016657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.728481709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4027 0.5068 0.2728 0.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5773 -45.9248 -46.3827 -0.1307 -1.1967 1.3526

JOB |

Energies

Energy Value Units
SCF Done: -274.728441708 Eh
Zero-point correction 0.189751 Eh
Thermal correction to Energy 0.199091 Eh
Thermal correction to Enthalpy 0.200035 Eh
Thermal correction to Gibbs Free Energy 0.155946 Eh
Sum of electronic and zero-point Energies -274.538691 Eh
Sum of electronic and thermal Energies -274.529351 Eh
Sum of electronic and thermal Enthalpies -274.528406 Eh
Sum of electronic and thermal Free Energies -274.572495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3897 -0.5333 0.2395 0.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5859 -45.7346 -46.6247 -0.2814 1.2347 -1.2618

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