GENERAL INFO

Title: 000226396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18
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: -505.487429373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3775 -0.1385 -0.0547 0.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6476 -75.5777 -82.8686 -1.0240 0.2918 -0.4032

JOB |

Energies

Energy Value Units
SCF Done: -505.487352204 Eh
Zero-point correction 0.271957 Eh
Thermal correction to Energy 0.284867 Eh
Thermal correction to Enthalpy 0.285811 Eh
Thermal correction to Gibbs Free Energy 0.231741 Eh
Sum of electronic and zero-point Energies -505.215395 Eh
Sum of electronic and thermal Energies -505.202486 Eh
Sum of electronic and thermal Enthalpies -505.201541 Eh
Sum of electronic and thermal Free Energies -505.255612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 -0.1514 -0.0549 0.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6246 -75.6614 -82.8748 -1.0237 0.2772 -0.3377

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