GENERAL INFO

Title: 000144626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -423.310741989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 0.5140 -0.0001 0.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2738 -56.3401 -68.4723 0.8135 -0.0022 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -423.310742314 Eh
Zero-point correction 0.146927 Eh
Thermal correction to Energy 0.155597 Eh
Thermal correction to Enthalpy 0.156541 Eh
Thermal correction to Gibbs Free Energy 0.113455 Eh
Sum of electronic and zero-point Energies -423.163815 Eh
Sum of electronic and thermal Energies -423.155145 Eh
Sum of electronic and thermal Enthalpies -423.154201 Eh
Sum of electronic and thermal Free Energies -423.197287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 0.5191 0.0001 0.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2914 -56.3702 -68.4723 -0.8270 -0.0022 -0.0003

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