GENERAL INFO

Title: 000292730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30
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: -588.736527825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 -0.0872 -0.1971 0.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0511 -98.5843 -96.5219 -2.2451 -0.3945 -1.0233

JOB |

Energies

Energy Value Units
SCF Done: -588.736547269 Eh
Zero-point correction 0.413176 Eh
Thermal correction to Energy 0.433690 Eh
Thermal correction to Enthalpy 0.434634 Eh
Thermal correction to Gibbs Free Energy 0.360655 Eh
Sum of electronic and zero-point Energies -588.323371 Eh
Sum of electronic and thermal Energies -588.302857 Eh
Sum of electronic and thermal Enthalpies -588.301913 Eh
Sum of electronic and thermal Free Energies -588.375893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1203 0.0839 0.1975 0.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9607 -98.6450 -96.5453 2.2614 0.4200 -1.0626

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