GENERAL INFO

Title: 000181594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -619.643543722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1052 -0.3836 0.0582 0.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2608 -95.0622 -94.5467 0.9738 0.6402 -4.7279

JOB |

Energies

Energy Value Units
SCF Done: -619.643523870 Eh
Zero-point correction 0.289021 Eh
Thermal correction to Energy 0.303966 Eh
Thermal correction to Enthalpy 0.304910 Eh
Thermal correction to Gibbs Free Energy 0.246668 Eh
Sum of electronic and zero-point Energies -619.354503 Eh
Sum of electronic and thermal Energies -619.339558 Eh
Sum of electronic and thermal Enthalpies -619.338614 Eh
Sum of electronic and thermal Free Energies -619.396856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0559 -0.3950 0.0498 0.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5412 -92.3342 -97.0683 -1.4222 1.4380 4.0289

Report data Creative Commons License
This HTML file Creative Commons License