GENERAL INFO

Title: 000139396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.244596166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 0.0169 0.1309 0.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7546 -58.8354 -58.9980 0.1540 -0.0907 0.0549

JOB |

Energies

Energy Value Units
SCF Done: -353.244597303 Eh
Zero-point correction 0.250435 Eh
Thermal correction to Energy 0.260405 Eh
Thermal correction to Enthalpy 0.261349 Eh
Thermal correction to Gibbs Free Energy 0.216491 Eh
Sum of electronic and zero-point Energies -352.994163 Eh
Sum of electronic and thermal Energies -352.984193 Eh
Sum of electronic and thermal Enthalpies -352.983248 Eh
Sum of electronic and thermal Free Energies -353.028107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 0.0193 -0.1311 0.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7564 -58.8287 -58.9947 -0.1365 -0.0910 -0.0526

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