GENERAL INFO

Title: 000138180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -430.538540295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 0.0284 -0.2282 0.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2847 -69.6603 -69.5828 -1.3613 -0.9400 0.2474

JOB |

Energies

Energy Value Units
SCF Done: -430.538555131 Eh
Zero-point correction 0.281737 Eh
Thermal correction to Energy 0.294848 Eh
Thermal correction to Enthalpy 0.295793 Eh
Thermal correction to Gibbs Free Energy 0.240323 Eh
Sum of electronic and zero-point Energies -430.256818 Eh
Sum of electronic and thermal Energies -430.243707 Eh
Sum of electronic and thermal Enthalpies -430.242762 Eh
Sum of electronic and thermal Free Energies -430.298232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1259 0.0354 0.2279 0.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3025 -69.6747 -69.5890 1.3316 -1.0276 -0.2326

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