GENERAL INFO

Title: 000013381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.473938947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5432 -0.1167 0.1533 0.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5973 -66.9928 -63.6393 1.0340 0.1544 0.8426

JOB |

Energies

Energy Value Units
SCF Done: -392.474018437 Eh
Zero-point correction 0.273960 Eh
Thermal correction to Energy 0.287540 Eh
Thermal correction to Enthalpy 0.288484 Eh
Thermal correction to Gibbs Free Energy 0.232419 Eh
Sum of electronic and zero-point Energies -392.200059 Eh
Sum of electronic and thermal Energies -392.186479 Eh
Sum of electronic and thermal Enthalpies -392.185534 Eh
Sum of electronic and thermal Free Energies -392.241599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5433 0.0963 -0.1669 0.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7364 -66.7043 -63.9213 -1.0234 -0.0218 1.2578

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