GENERAL INFO

Title: 000112221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.258432936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 -0.1341 0.0197 0.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6533 -66.4535 -61.0493 0.5798 0.0383 -0.4690

JOB |

Energies

Energy Value Units
SCF Done: -391.258412263 Eh
Zero-point correction 0.250461 Eh
Thermal correction to Energy 0.263608 Eh
Thermal correction to Enthalpy 0.264552 Eh
Thermal correction to Gibbs Free Energy 0.209134 Eh
Sum of electronic and zero-point Energies -391.007952 Eh
Sum of electronic and thermal Energies -390.994804 Eh
Sum of electronic and thermal Enthalpies -390.993860 Eh
Sum of electronic and thermal Free Energies -391.049279 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 0.1346 0.0210 0.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6320 -66.5091 -61.0417 0.4813 -0.0177 0.4221

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