GENERAL INFO

Title: 000268226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26
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: -586.384909252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 0.0252 0.0915 0.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2197 -96.0461 -94.5211 -0.0258 0.0145 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -586.384902704 Eh
Zero-point correction 0.377603 Eh
Thermal correction to Energy 0.391735 Eh
Thermal correction to Enthalpy 0.392679 Eh
Thermal correction to Gibbs Free Energy 0.338009 Eh
Sum of electronic and zero-point Energies -586.007300 Eh
Sum of electronic and thermal Energies -585.993168 Eh
Sum of electronic and thermal Enthalpies -585.992224 Eh
Sum of electronic and thermal Free Energies -586.046894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 -0.0250 -0.0919 0.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2207 -96.0467 -94.5187 0.0250 -0.0275 0.0149

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