GENERAL INFO

Title: 000073726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -580.387249981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0466 0.2985 -0.0334 0.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2918 -88.5300 -84.0235 2.2147 -3.0717 -1.7892

JOB |

Energies

Energy Value Units
SCF Done: -580.387274907 Eh
Zero-point correction 0.261810 Eh
Thermal correction to Energy 0.275148 Eh
Thermal correction to Enthalpy 0.276092 Eh
Thermal correction to Gibbs Free Energy 0.220513 Eh
Sum of electronic and zero-point Energies -580.125465 Eh
Sum of electronic and thermal Energies -580.112127 Eh
Sum of electronic and thermal Enthalpies -580.111183 Eh
Sum of electronic and thermal Free Energies -580.166762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0435 0.2997 0.0256 0.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2236 -88.5276 -84.1426 -2.2808 -3.0369 1.8659

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