GENERAL INFO

Title: 000274386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18
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: -619.637667520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -0.2346 -0.0443 0.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7238 -97.0421 -88.1486 0.6803 -2.6779 -0.5390

JOB |

Energies

Energy Value Units
SCF Done: -619.637646372 Eh
Zero-point correction 0.288913 Eh
Thermal correction to Energy 0.303738 Eh
Thermal correction to Enthalpy 0.304683 Eh
Thermal correction to Gibbs Free Energy 0.246082 Eh
Sum of electronic and zero-point Energies -619.348733 Eh
Sum of electronic and thermal Energies -619.333908 Eh
Sum of electronic and thermal Enthalpies -619.332964 Eh
Sum of electronic and thermal Free Energies -619.391564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0357 0.2353 -0.0366 0.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8637 -97.1325 -87.9713 0.5319 2.5611 0.2647

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