GENERAL INFO

Title: 000020635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32
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: -742.172759830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3421 0.2975 0.0742 0.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0777 -121.5726 -117.7780 2.8586 1.9289 -2.9915

JOB |

Energies

Energy Value Units
SCF Done: -742.172576389 Eh
Zero-point correction 0.460955 Eh
Thermal correction to Energy 0.482514 Eh
Thermal correction to Enthalpy 0.483458 Eh
Thermal correction to Gibbs Free Energy 0.407568 Eh
Sum of electronic and zero-point Energies -741.711622 Eh
Sum of electronic and thermal Energies -741.690062 Eh
Sum of electronic and thermal Enthalpies -741.689118 Eh
Sum of electronic and thermal Free Energies -741.765008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3239 0.3135 0.0888 0.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3720 -120.9149 -118.1320 2.8480 2.2944 -3.0527

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