GENERAL INFO

Title: 000136600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8
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: -347.207212521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1656 0.1340 0.0588 1.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1399 -47.3500 -57.3026 0.3922 -0.1051 0.0340

JOB |

Energies

Energy Value Units
SCF Done: -347.207179932 Eh
Zero-point correction 0.134440 Eh
Thermal correction to Energy 0.142876 Eh
Thermal correction to Enthalpy 0.143820 Eh
Thermal correction to Gibbs Free Energy 0.100887 Eh
Sum of electronic and zero-point Energies -347.072740 Eh
Sum of electronic and thermal Energies -347.064304 Eh
Sum of electronic and thermal Enthalpies -347.063360 Eh
Sum of electronic and thermal Free Energies -347.106293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1708 -0.0720 0.0602 1.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4392 -47.3044 -57.3017 0.6014 0.1157 -0.0425

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