GENERAL INFO

Title: 000144623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16
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: -504.219095976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5912 -0.0186 -0.0929 0.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3911 -82.2296 -74.3569 -0.0505 0.3566 2.7067

JOB |

Energies

Energy Value Units
SCF Done: -504.219089896 Eh
Zero-point correction 0.247201 Eh
Thermal correction to Energy 0.261050 Eh
Thermal correction to Enthalpy 0.261994 Eh
Thermal correction to Gibbs Free Energy 0.204181 Eh
Sum of electronic and zero-point Energies -503.971889 Eh
Sum of electronic and thermal Energies -503.958040 Eh
Sum of electronic and thermal Enthalpies -503.957096 Eh
Sum of electronic and thermal Free Energies -504.014909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 -0.0098 0.0945 0.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6090 -82.5924 -73.9965 0.0252 0.3609 -2.0856

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