GENERAL INFO

Title: 000142750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -510.208873715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -0.1125 0.0727 0.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5890 -84.5663 -87.3763 0.2745 -0.1215 0.0328

JOB |

Energies

Energy Value Units
SCF Done: -510.208847945 Eh
Zero-point correction 0.356236 Eh
Thermal correction to Energy 0.373580 Eh
Thermal correction to Enthalpy 0.374524 Eh
Thermal correction to Gibbs Free Energy 0.313716 Eh
Sum of electronic and zero-point Energies -509.852612 Eh
Sum of electronic and thermal Energies -509.835268 Eh
Sum of electronic and thermal Enthalpies -509.834324 Eh
Sum of electronic and thermal Free Energies -509.895132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 0.1065 0.0793 0.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6128 -84.5497 -87.3733 0.2686 0.0984 0.1241

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