GENERAL INFO

Title: 000007002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -424.596046740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1362 -0.4097 -0.0001 0.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5395 -56.0545 -70.5682 0.6161 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -424.595983398 Eh
Zero-point correction 0.172533 Eh
Thermal correction to Energy 0.181067 Eh
Thermal correction to Enthalpy 0.182012 Eh
Thermal correction to Gibbs Free Energy 0.139391 Eh
Sum of electronic and zero-point Energies -424.423451 Eh
Sum of electronic and thermal Energies -424.414916 Eh
Sum of electronic and thermal Enthalpies -424.413972 Eh
Sum of electronic and thermal Free Energies -424.456592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 0.3980 0.0001 0.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4569 -56.1919 -70.5673 -0.6225 -0.0001 0.0001

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