GENERAL INFO

Title: 000028226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14
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: -503.098431076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 0.7774 0.0143 0.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5479 -69.2694 -82.8444 0.9283 -0.0290 0.1968

JOB |

Energies

Energy Value Units
SCF Done: -503.098490003 Eh
Zero-point correction 0.227303 Eh
Thermal correction to Energy 0.239197 Eh
Thermal correction to Enthalpy 0.240142 Eh
Thermal correction to Gibbs Free Energy 0.189636 Eh
Sum of electronic and zero-point Energies -502.871187 Eh
Sum of electronic and thermal Energies -502.859293 Eh
Sum of electronic and thermal Enthalpies -502.858348 Eh
Sum of electronic and thermal Free Energies -502.908854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2364 0.7982 0.0017 0.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4156 -69.5409 -82.8470 0.8933 0.0018 0.0003

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