GENERAL INFO

Title: 000137603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70876
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: -424.518095470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0000 -0.8490 0.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9323 -59.1471 -68.1301 0.0000 0.0071 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -424.518095466 Eh
Zero-point correction 0.171711 Eh
Thermal correction to Energy 0.179769 Eh
Thermal correction to Enthalpy 0.180713 Eh
Thermal correction to Gibbs Free Energy 0.139423 Eh
Sum of electronic and zero-point Energies -424.346385 Eh
Sum of electronic and thermal Energies -424.338326 Eh
Sum of electronic and thermal Enthalpies -424.337382 Eh
Sum of electronic and thermal Free Energies -424.378672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 -0.8490 0.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9323 -59.1471 -68.1176 0.0000 -0.0008 0.0000

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