GENERAL INFO

Title: 000019427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15550
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: -731.451660857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 0.3508 -0.0003 0.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1011 -93.5542 -119.1954 -0.2948 -0.0014 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -731.451665936 Eh
Zero-point correction 0.265674 Eh
Thermal correction to Energy 0.278530 Eh
Thermal correction to Enthalpy 0.279474 Eh
Thermal correction to Gibbs Free Energy 0.226976 Eh
Sum of electronic and zero-point Energies -731.185992 Eh
Sum of electronic and thermal Energies -731.173136 Eh
Sum of electronic and thermal Enthalpies -731.172192 Eh
Sum of electronic and thermal Free Energies -731.224689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 0.3497 0.0003 0.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0979 -93.5921 -119.1957 0.2990 -0.0014 -0.0022

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