GENERAL INFO

Title: 000176778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -731.411211195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 0.0100 -0.0410 0.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1578 -96.7438 -115.8944 1.4710 1.5855 -1.7408

JOB |

Energies

Energy Value Units
SCF Done: -731.411214965 Eh
Zero-point correction 0.263177 Eh
Thermal correction to Energy 0.277624 Eh
Thermal correction to Enthalpy 0.278568 Eh
Thermal correction to Gibbs Free Energy 0.221509 Eh
Sum of electronic and zero-point Energies -731.148038 Eh
Sum of electronic and thermal Energies -731.133591 Eh
Sum of electronic and thermal Enthalpies -731.132647 Eh
Sum of electronic and thermal Free Energies -731.189706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2336 -0.0104 -0.0377 0.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1167 -96.6328 -116.0111 1.2923 -1.9159 -0.1977

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