GENERAL INFO

Title: 000179517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110045
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: -693.328730130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4773 -0.0471 -0.2352 0.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3450 -96.7996 -106.8257 -1.1620 -2.1280 -2.2074

JOB |

Energies

Energy Value Units
SCF Done: -693.328704903 Eh
Zero-point correction 0.257968 Eh
Thermal correction to Energy 0.271021 Eh
Thermal correction to Enthalpy 0.271965 Eh
Thermal correction to Gibbs Free Energy 0.218510 Eh
Sum of electronic and zero-point Energies -693.070736 Eh
Sum of electronic and thermal Energies -693.057684 Eh
Sum of electronic and thermal Enthalpies -693.056740 Eh
Sum of electronic and thermal Free Energies -693.110195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4766 0.0296 -0.2387 0.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3816 -96.5563 -107.0664 -1.0099 2.2222 1.5198

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