GENERAL INFO

Title: 000259278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12
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: -653.981131447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0273 0.0000 0.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0898 -84.8632 -101.2987 0.0010 -4.8577 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -653.981156987 Eh
Zero-point correction 0.225479 Eh
Thermal correction to Energy 0.240371 Eh
Thermal correction to Enthalpy 0.241315 Eh
Thermal correction to Gibbs Free Energy 0.178905 Eh
Sum of electronic and zero-point Energies -653.755678 Eh
Sum of electronic and thermal Energies -653.740786 Eh
Sum of electronic and thermal Enthalpies -653.739842 Eh
Sum of electronic and thermal Free Energies -653.802252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0272 0.0000 0.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7454 -84.8616 -101.6429 -0.0008 -3.9806 -0.0006

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