GENERAL INFO

Title: 000141604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18
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: -505.452071157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 0.5912 0.0944 0.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7704 -82.4089 -77.3809 -0.9407 -0.1356 -0.7840

JOB |

Energies

Energy Value Units
SCF Done: -505.452039968 Eh
Zero-point correction 0.267981 Eh
Thermal correction to Energy 0.281472 Eh
Thermal correction to Enthalpy 0.282417 Eh
Thermal correction to Gibbs Free Energy 0.227173 Eh
Sum of electronic and zero-point Energies -505.184059 Eh
Sum of electronic and thermal Energies -505.170568 Eh
Sum of electronic and thermal Enthalpies -505.169623 Eh
Sum of electronic and thermal Free Energies -505.224867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 0.0337 -0.5943 0.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6894 -77.2737 -82.5999 -0.0420 0.8748 0.2566

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