GENERAL INFO

Title: 000205993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16
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: -390.056162884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0361 -0.2311 0.0716 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2552 -67.2616 -58.1066 -2.8746 -0.3746 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -390.056157966 Eh
Zero-point correction 0.227977 Eh
Thermal correction to Energy 0.240305 Eh
Thermal correction to Enthalpy 0.241249 Eh
Thermal correction to Gibbs Free Energy 0.188435 Eh
Sum of electronic and zero-point Energies -389.828181 Eh
Sum of electronic and thermal Energies -389.815853 Eh
Sum of electronic and thermal Enthalpies -389.814909 Eh
Sum of electronic and thermal Free Energies -389.867723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0346 -0.2359 0.0766 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6163 -67.2032 -58.1081 -2.9190 -0.3133 0.1612

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