GENERAL INFO

Title: 000144827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10
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: -538.664384353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0422 0.0000 0.0001 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0099 -70.9479 -86.1637 0.0000 -0.0014 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -538.664384353 Eh
Zero-point correction 0.189269 Eh
Thermal correction to Energy 0.198659 Eh
Thermal correction to Enthalpy 0.199603 Eh
Thermal correction to Gibbs Free Energy 0.154685 Eh
Sum of electronic and zero-point Energies -538.475116 Eh
Sum of electronic and thermal Energies -538.465725 Eh
Sum of electronic and thermal Enthalpies -538.464781 Eh
Sum of electronic and thermal Free Energies -538.509700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0422 0.0000 0.0001 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1176 -70.9479 -86.1637 0.0000 0.0010 0.0006

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