GENERAL INFO

Title: 000163278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26
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: -586.349581938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -0.2214 -0.0415 0.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8642 -94.7639 -95.1235 0.0490 0.9393 -0.4931

JOB |

Energies

Energy Value Units
SCF Done: -586.349613461 Eh
Zero-point correction 0.373130 Eh
Thermal correction to Energy 0.389544 Eh
Thermal correction to Enthalpy 0.390488 Eh
Thermal correction to Gibbs Free Energy 0.330588 Eh
Sum of electronic and zero-point Energies -585.976483 Eh
Sum of electronic and thermal Energies -585.960070 Eh
Sum of electronic and thermal Enthalpies -585.959125 Eh
Sum of electronic and thermal Free Energies -586.019026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.2222 0.0384 0.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9029 -94.7697 -95.0727 -0.0459 -0.9292 -0.4833

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