GENERAL INFO

Title: 000142803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28
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: -587.563127566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 -0.0514 0.0011 0.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4671 -97.3818 -97.0395 0.1968 -0.4463 0.2391

JOB |

Energies

Energy Value Units
SCF Done: -587.563002226 Eh
Zero-point correction 0.398106 Eh
Thermal correction to Energy 0.413274 Eh
Thermal correction to Enthalpy 0.414218 Eh
Thermal correction to Gibbs Free Energy 0.355634 Eh
Sum of electronic and zero-point Energies -587.164897 Eh
Sum of electronic and thermal Energies -587.149729 Eh
Sum of electronic and thermal Enthalpies -587.148784 Eh
Sum of electronic and thermal Free Energies -587.207368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 0.0506 0.0030 0.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4617 -97.3562 -97.0704 0.1749 0.4653 -0.2395

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