GENERAL INFO

Title: 000137154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -542.345567453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4319 0.2334 -0.1233 0.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9591 -77.2259 -89.4966 0.4232 0.3157 -3.3020

JOB |

Energies

Energy Value Units
SCF Done: -542.345573798 Eh
Zero-point correction 0.256165 Eh
Thermal correction to Energy 0.268864 Eh
Thermal correction to Enthalpy 0.269808 Eh
Thermal correction to Gibbs Free Energy 0.217362 Eh
Sum of electronic and zero-point Energies -542.089409 Eh
Sum of electronic and thermal Energies -542.076710 Eh
Sum of electronic and thermal Enthalpies -542.075766 Eh
Sum of electronic and thermal Free Energies -542.128212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4188 -0.2692 -0.0887 0.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2159 -76.5889 -90.0051 0.4506 1.4454 -1.5416

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