GENERAL INFO

Title: 000145229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -509.068084808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.0269 -0.1273 0.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9546 -83.9445 -83.2068 0.1327 0.5164 0.1484

JOB |

Energies

Energy Value Units
SCF Done: -509.068079490 Eh
Zero-point correction 0.342380 Eh
Thermal correction to Energy 0.355727 Eh
Thermal correction to Enthalpy 0.356672 Eh
Thermal correction to Gibbs Free Energy 0.303253 Eh
Sum of electronic and zero-point Energies -508.725699 Eh
Sum of electronic and thermal Energies -508.712352 Eh
Sum of electronic and thermal Enthalpies -508.711408 Eh
Sum of electronic and thermal Free Energies -508.764826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0264 0.1274 0.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9477 -83.9421 -83.2115 -0.1215 -0.5245 0.1531

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