GENERAL INFO

Title: 000260362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159552
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: -504.285885425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9882 0.6075 -0.0508 1.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0563 -71.4704 -82.1312 -0.2299 -0.2065 -0.2440

JOB |

Energies

Energy Value Units
SCF Done: -504.285831909 Eh
Zero-point correction 0.248895 Eh
Thermal correction to Energy 0.261471 Eh
Thermal correction to Enthalpy 0.262416 Eh
Thermal correction to Gibbs Free Energy 0.211101 Eh
Sum of electronic and zero-point Energies -504.036937 Eh
Sum of electronic and thermal Energies -504.024360 Eh
Sum of electronic and thermal Enthalpies -504.023416 Eh
Sum of electronic and thermal Free Energies -504.074731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9588 -0.6529 0.0511 1.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1758 -71.4829 -82.1329 0.1427 0.2016 -0.2087

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