GENERAL INFO

Title: 000043513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -693.375467425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4738 0.6276 -0.0504 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7722 -90.4554 -112.2988 -2.1536 -0.1709 0.1459

JOB |

Energies

Energy Value Units
SCF Done: -693.375449209 Eh
Zero-point correction 0.259238 Eh
Thermal correction to Energy 0.272250 Eh
Thermal correction to Enthalpy 0.273194 Eh
Thermal correction to Gibbs Free Energy 0.220027 Eh
Sum of electronic and zero-point Energies -693.116211 Eh
Sum of electronic and thermal Energies -693.103199 Eh
Sum of electronic and thermal Enthalpies -693.102255 Eh
Sum of electronic and thermal Free Energies -693.155422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4830 -0.6205 0.0506 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7531 -90.5711 -112.2990 2.1089 0.1356 0.1655

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