GENERAL INFO

Title: 000150428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14
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: -579.217321545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0483 -0.2201 0.0362 0.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6016 -77.0396 -94.0098 0.9410 0.1911 1.8500

JOB |

Energies

Energy Value Units
SCF Done: -579.217324989 Eh
Zero-point correction 0.240055 Eh
Thermal correction to Energy 0.252235 Eh
Thermal correction to Enthalpy 0.253179 Eh
Thermal correction to Gibbs Free Energy 0.202370 Eh
Sum of electronic and zero-point Energies -578.977270 Eh
Sum of electronic and thermal Energies -578.965090 Eh
Sum of electronic and thermal Enthalpies -578.964146 Eh
Sum of electronic and thermal Free Energies -579.014955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0567 0.2182 0.0348 0.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5212 -77.1455 -93.9863 1.0766 -0.2754 -1.9573

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