GENERAL INFO

Title: 000143766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77695
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: -391.245616089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.1790 0.2539 0.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0834 -64.8932 -64.4497 1.0873 0.3923 0.4347

JOB |

Energies

Energy Value Units
SCF Done: -391.245579359 Eh
Zero-point correction 0.248951 Eh
Thermal correction to Energy 0.262347 Eh
Thermal correction to Enthalpy 0.263291 Eh
Thermal correction to Gibbs Free Energy 0.208229 Eh
Sum of electronic and zero-point Energies -390.996628 Eh
Sum of electronic and thermal Energies -390.983233 Eh
Sum of electronic and thermal Enthalpies -390.982288 Eh
Sum of electronic and thermal Free Energies -391.037350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 0.2397 -0.1953 0.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0869 -65.2387 -64.1378 -0.6840 -0.8984 0.2709

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