GENERAL INFO

Title: 000084577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54779
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: -504.280140867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1525 -0.2308 -0.0601 0.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4183 -72.3399 -82.6387 0.4470 0.1827 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -504.280136087 Eh
Zero-point correction 0.247111 Eh
Thermal correction to Energy 0.260352 Eh
Thermal correction to Enthalpy 0.261296 Eh
Thermal correction to Gibbs Free Energy 0.207766 Eh
Sum of electronic and zero-point Energies -504.033025 Eh
Sum of electronic and thermal Energies -504.019784 Eh
Sum of electronic and thermal Enthalpies -504.018840 Eh
Sum of electronic and thermal Free Energies -504.072370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1410 0.2384 0.0601 0.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3862 -72.3834 -82.6378 -0.4062 -0.1916 0.0052

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