GENERAL INFO

Title: 000137211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30
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: -588.755715622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -0.0251 0.0606 0.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2197 -99.0890 -96.4925 0.4222 0.3059 -0.7439

JOB |

Energies

Energy Value Units
SCF Done: -588.755712389 Eh
Zero-point correction 0.416620 Eh
Thermal correction to Energy 0.435872 Eh
Thermal correction to Enthalpy 0.436817 Eh
Thermal correction to Gibbs Free Energy 0.364225 Eh
Sum of electronic and zero-point Energies -588.339092 Eh
Sum of electronic and thermal Energies -588.319840 Eh
Sum of electronic and thermal Enthalpies -588.318896 Eh
Sum of electronic and thermal Free Energies -588.391487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0198 -0.0258 -0.0603 0.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2165 -99.0715 -96.5091 -0.4167 0.3127 0.7732

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