GENERAL INFO

Title: 000136611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69457
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: -424.545742953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4871 -0.4963 0.0000 0.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3029 -56.4230 -70.7616 -1.0001 0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -424.545730002 Eh
Zero-point correction 0.170711 Eh
Thermal correction to Energy 0.178971 Eh
Thermal correction to Enthalpy 0.179915 Eh
Thermal correction to Gibbs Free Energy 0.137710 Eh
Sum of electronic and zero-point Energies -424.375019 Eh
Sum of electronic and thermal Energies -424.366759 Eh
Sum of electronic and thermal Enthalpies -424.365815 Eh
Sum of electronic and thermal Free Energies -424.408020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4435 -0.5358 0.0000 0.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1016 -56.6169 -70.7617 -0.8808 0.0002 -0.0008

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