GENERAL INFO

Title: 000265817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16
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: -504.272717351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2524 0.0499 -0.0549 0.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0818 -72.8444 -82.2881 -0.1319 -0.0898 1.3156

JOB |

Energies

Energy Value Units
SCF Done: -504.272709689 Eh
Zero-point correction 0.250323 Eh
Thermal correction to Energy 0.262419 Eh
Thermal correction to Enthalpy 0.263364 Eh
Thermal correction to Gibbs Free Energy 0.211468 Eh
Sum of electronic and zero-point Energies -504.022386 Eh
Sum of electronic and thermal Energies -504.010290 Eh
Sum of electronic and thermal Enthalpies -504.009346 Eh
Sum of electronic and thermal Free Energies -504.061242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2524 -0.0510 0.0538 0.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1119 -72.9187 -82.2160 0.1187 0.0990 1.5540

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