GENERAL INFO

Title: 000028930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.082085259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7119 -0.2020 -0.2419 0.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5433 -64.1270 -61.0432 -0.1391 -0.7352 0.0861

JOB |

Energies

Energy Value Units
SCF Done: -390.082080545 Eh
Zero-point correction 0.232531 Eh
Thermal correction to Energy 0.242228 Eh
Thermal correction to Enthalpy 0.243172 Eh
Thermal correction to Gibbs Free Energy 0.198837 Eh
Sum of electronic and zero-point Energies -389.849549 Eh
Sum of electronic and thermal Energies -389.839853 Eh
Sum of electronic and thermal Enthalpies -389.838908 Eh
Sum of electronic and thermal Free Energies -389.883244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7077 -0.2003 0.2552 0.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5997 -64.1227 -61.0609 0.1227 -0.7842 -0.0334

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