GENERAL INFO

Title: 000017255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11850
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: -731.460580056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5504 0.4547 -0.0001 0.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0846 -94.2252 -119.1702 1.8918 -0.1420 0.2005

JOB |

Energies

Energy Value Units
SCF Done: -731.460594577 Eh
Zero-point correction 0.264413 Eh
Thermal correction to Energy 0.278603 Eh
Thermal correction to Enthalpy 0.279547 Eh
Thermal correction to Gibbs Free Energy 0.223277 Eh
Sum of electronic and zero-point Energies -731.196181 Eh
Sum of electronic and thermal Energies -731.181991 Eh
Sum of electronic and thermal Enthalpies -731.181047 Eh
Sum of electronic and thermal Free Energies -731.237317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5605 -0.4420 0.0008 0.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0527 -94.3458 -119.1726 -1.7948 -0.0007 0.0021

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