GENERAL INFO

Title: 000092369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60049
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: -619.645672249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4839 0.0016 -0.1325 0.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7241 -86.2976 -103.3672 0.0274 -3.0210 0.1463

JOB |

Energies

Energy Value Units
SCF Done: -619.645662524 Eh
Zero-point correction 0.289202 Eh
Thermal correction to Energy 0.303419 Eh
Thermal correction to Enthalpy 0.304363 Eh
Thermal correction to Gibbs Free Energy 0.245138 Eh
Sum of electronic and zero-point Energies -619.356461 Eh
Sum of electronic and thermal Energies -619.342244 Eh
Sum of electronic and thermal Enthalpies -619.341300 Eh
Sum of electronic and thermal Free Energies -619.400525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4856 -0.0004 0.1259 0.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7530 -86.2963 -103.4535 -0.0029 2.7678 0.0108

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