GENERAL INFO

Title: 000089775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57830
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: -504.267745056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 0.3701 -0.1985 0.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8072 -74.1345 -80.3759 0.6789 -0.3927 -1.7566

JOB |

Energies

Energy Value Units
SCF Done: -504.267745990 Eh
Zero-point correction 0.250322 Eh
Thermal correction to Energy 0.262246 Eh
Thermal correction to Enthalpy 0.263190 Eh
Thermal correction to Gibbs Free Energy 0.212228 Eh
Sum of electronic and zero-point Energies -504.017424 Eh
Sum of electronic and thermal Energies -504.005500 Eh
Sum of electronic and thermal Enthalpies -504.004556 Eh
Sum of electronic and thermal Free Energies -504.055518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7704 0.4305 -0.0470 0.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9591 -73.8323 -80.7321 0.8366 -0.1115 0.8454

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