GENERAL INFO

Title: 000021071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14564
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: -580.397298700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 -0.0002 0.4024 0.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9315 -80.2522 -90.6038 -0.0021 0.3464 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -580.397298472 Eh
Zero-point correction 0.259869 Eh
Thermal correction to Energy 0.273315 Eh
Thermal correction to Enthalpy 0.274259 Eh
Thermal correction to Gibbs Free Energy 0.217378 Eh
Sum of electronic and zero-point Energies -580.137429 Eh
Sum of electronic and thermal Energies -580.123984 Eh
Sum of electronic and thermal Enthalpies -580.123039 Eh
Sum of electronic and thermal Free Energies -580.179920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 -0.0017 0.4022 0.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9327 -80.2523 -90.6289 -0.0033 0.3646 0.0349

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