GENERAL INFO

Title: 000275723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173454
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: -693.337612582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2116 -0.6143 0.0003 0.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9889 -99.3686 -101.8100 0.7138 -0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -693.337613730 Eh
Zero-point correction 0.260810 Eh
Thermal correction to Energy 0.272478 Eh
Thermal correction to Enthalpy 0.273422 Eh
Thermal correction to Gibbs Free Energy 0.223314 Eh
Sum of electronic and zero-point Energies -693.076804 Eh
Sum of electronic and thermal Energies -693.065136 Eh
Sum of electronic and thermal Enthalpies -693.064192 Eh
Sum of electronic and thermal Free Energies -693.114300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 0.6139 0.0000 0.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9946 -99.3666 -101.8100 0.7193 0.0001 0.0000

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