GENERAL INFO

Title: 000140529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72642
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: -391.260558392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0014 -0.0002 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0259 -66.6418 -61.1823 -2.0637 -1.2305 -1.1342

JOB |

Energies

Energy Value Units
SCF Done: -391.260532584 Eh
Zero-point correction 0.249876 Eh
Thermal correction to Energy 0.263301 Eh
Thermal correction to Enthalpy 0.264245 Eh
Thermal correction to Gibbs Free Energy 0.208564 Eh
Sum of electronic and zero-point Energies -391.010657 Eh
Sum of electronic and thermal Energies -390.997232 Eh
Sum of electronic and thermal Enthalpies -390.996287 Eh
Sum of electronic and thermal Free Energies -391.051969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0012 -0.0007 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9828 -64.8761 -62.9889 -1.3247 -1.9407 -2.8241

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