GENERAL INFO

Title: 000007055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3127
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: -424.596972112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 -0.0279 0.0028 0.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9786 -56.7380 -70.5380 0.1948 -0.0874 0.5022

JOB |

Energies

Energy Value Units
SCF Done: -424.596986947 Eh
Zero-point correction 0.172159 Eh
Thermal correction to Energy 0.180883 Eh
Thermal correction to Enthalpy 0.181827 Eh
Thermal correction to Gibbs Free Energy 0.138502 Eh
Sum of electronic and zero-point Energies -424.424828 Eh
Sum of electronic and thermal Energies -424.416104 Eh
Sum of electronic and thermal Enthalpies -424.415160 Eh
Sum of electronic and thermal Free Energies -424.458485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5871 -0.0136 -0.0003 0.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0503 -56.7279 -70.5573 -0.1381 -0.0001 0.0006

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