GENERAL INFO

Title: 000228273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142482
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: -579.200738892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9013 0.1109 0.0000 0.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4638 -77.3434 -94.1858 -0.6713 0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -579.200742233 Eh
Zero-point correction 0.240064 Eh
Thermal correction to Energy 0.252076 Eh
Thermal correction to Enthalpy 0.253020 Eh
Thermal correction to Gibbs Free Energy 0.202333 Eh
Sum of electronic and zero-point Energies -578.960678 Eh
Sum of electronic and thermal Energies -578.948666 Eh
Sum of electronic and thermal Enthalpies -578.947722 Eh
Sum of electronic and thermal Free Energies -578.998409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 0.1698 0.0000 0.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7425 -77.2462 -94.1846 0.6124 0.0001 0.0011

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