GENERAL INFO

Title: 000016929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12075
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: -731.461004589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7028 0.2534 0.0008 0.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5973 -94.7359 -119.1786 -1.0237 0.0826 0.3139

JOB |

Energies

Energy Value Units
SCF Done: -731.460966832 Eh
Zero-point correction 0.264515 Eh
Thermal correction to Energy 0.278619 Eh
Thermal correction to Enthalpy 0.279563 Eh
Thermal correction to Gibbs Free Energy 0.223785 Eh
Sum of electronic and zero-point Energies -731.196452 Eh
Sum of electronic and thermal Energies -731.182348 Eh
Sum of electronic and thermal Enthalpies -731.181404 Eh
Sum of electronic and thermal Free Energies -731.237182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7077 -0.2391 -0.0001 0.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6487 -94.7878 -119.1821 -0.9009 0.0002 -0.0007

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