GENERAL INFO

Title: 000034540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21196
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: -587.571021176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 -0.0331 0.0790 0.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5169 -97.4577 -96.7512 0.3684 0.1970 -0.4249

JOB |

Energies

Energy Value Units
SCF Done: -587.571150115 Eh
Zero-point correction 0.396369 Eh
Thermal correction to Energy 0.412876 Eh
Thermal correction to Enthalpy 0.413820 Eh
Thermal correction to Gibbs Free Energy 0.354027 Eh
Sum of electronic and zero-point Energies -587.174782 Eh
Sum of electronic and thermal Energies -587.158274 Eh
Sum of electronic and thermal Enthalpies -587.157330 Eh
Sum of electronic and thermal Free Energies -587.217123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0521 0.0317 -0.0788 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4832 -97.4766 -96.7549 -0.4060 -0.1857 -0.4408

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