GENERAL INFO

Title: 000012596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10776
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: -731.453286468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5349 -0.2873 -0.0908 0.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2271 -95.7420 -117.5665 0.9198 1.4679 -0.7113

JOB |

Energies

Energy Value Units
SCF Done: -731.453301930 Eh
Zero-point correction 0.265131 Eh
Thermal correction to Energy 0.278949 Eh
Thermal correction to Enthalpy 0.279893 Eh
Thermal correction to Gibbs Free Energy 0.225277 Eh
Sum of electronic and zero-point Energies -731.188171 Eh
Sum of electronic and thermal Energies -731.174353 Eh
Sum of electronic and thermal Enthalpies -731.173409 Eh
Sum of electronic and thermal Free Energies -731.228025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5476 -0.2630 0.0884 0.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1869 -95.8240 -117.5802 -0.7794 1.3224 0.7578

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