GENERAL INFO

Title: 000292721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20
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: -392.482294203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1743 -0.1740 0.0062 0.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3272 -64.0167 -66.4606 0.1469 -1.7183 0.6365

JOB |

Energies

Energy Value Units
SCF Done: -392.482301333 Eh
Zero-point correction 0.273662 Eh
Thermal correction to Energy 0.287391 Eh
Thermal correction to Enthalpy 0.288335 Eh
Thermal correction to Gibbs Free Energy 0.231968 Eh
Sum of electronic and zero-point Energies -392.208639 Eh
Sum of electronic and thermal Energies -392.194910 Eh
Sum of electronic and thermal Enthalpies -392.193966 Eh
Sum of electronic and thermal Free Energies -392.250333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 0.1734 -0.0240 0.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3860 -63.9124 -66.5251 0.0276 1.7341 0.3485

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