GENERAL INFO

Title: 000274939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14
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: -579.216942362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 -0.6413 -0.0357 0.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3236 -77.6499 -94.4231 0.2620 0.8697 -0.4335

JOB |

Energies

Energy Value Units
SCF Done: -579.216944696 Eh
Zero-point correction 0.240038 Eh
Thermal correction to Energy 0.252274 Eh
Thermal correction to Enthalpy 0.253218 Eh
Thermal correction to Gibbs Free Energy 0.200590 Eh
Sum of electronic and zero-point Energies -578.976907 Eh
Sum of electronic and thermal Energies -578.964671 Eh
Sum of electronic and thermal Enthalpies -578.963727 Eh
Sum of electronic and thermal Free Energies -579.016355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6227 -0.6388 0.0272 0.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4920 -77.6726 -94.4051 -0.3564 0.9911 0.5509

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