GENERAL INFO

Title: 000260402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14
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: -693.361051896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 0.0198 -0.0178 0.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3867 -93.5741 -110.7150 0.3568 0.2540 -7.3072

JOB |

Energies

Energy Value Units
SCF Done: -693.361067858 Eh
Zero-point correction 0.257409 Eh
Thermal correction to Energy 0.271434 Eh
Thermal correction to Enthalpy 0.272378 Eh
Thermal correction to Gibbs Free Energy 0.214947 Eh
Sum of electronic and zero-point Energies -693.103659 Eh
Sum of electronic and thermal Energies -693.089634 Eh
Sum of electronic and thermal Enthalpies -693.088690 Eh
Sum of electronic and thermal Free Energies -693.146121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 -0.0271 -0.0127 0.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4237 -91.1968 -113.0584 0.4204 -0.5144 2.7526

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