GENERAL INFO

Title: 000107263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85253
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: -392.511631727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 0.0000 0.1232 0.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6759 -66.6612 -65.6003 0.0000 -0.1206 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -392.511600386 Eh
Zero-point correction 0.275885 Eh
Thermal correction to Energy 0.287710 Eh
Thermal correction to Enthalpy 0.288654 Eh
Thermal correction to Gibbs Free Energy 0.240070 Eh
Sum of electronic and zero-point Energies -392.235715 Eh
Sum of electronic and thermal Energies -392.223891 Eh
Sum of electronic and thermal Enthalpies -392.222947 Eh
Sum of electronic and thermal Free Energies -392.271530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0157 0.0000 0.1229 0.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6813 -66.6613 -65.5969 0.0000 0.0977 0.0000

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