GENERAL INFO

Title: 000121677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92351
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: -504.276324143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2067 -0.0989 -0.0020 0.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3342 -73.8389 -82.8224 0.0889 -1.1802 -0.8602

JOB |

Energies

Energy Value Units
SCF Done: -504.276351005 Eh
Zero-point correction 0.248574 Eh
Thermal correction to Energy 0.261011 Eh
Thermal correction to Enthalpy 0.261955 Eh
Thermal correction to Gibbs Free Energy 0.210418 Eh
Sum of electronic and zero-point Energies -504.027777 Eh
Sum of electronic and thermal Energies -504.015340 Eh
Sum of electronic and thermal Enthalpies -504.014396 Eh
Sum of electronic and thermal Free Energies -504.065933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2099 -0.0919 0.0057 0.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3510 -73.7994 -82.8737 -0.0056 -1.1979 0.4820

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