GENERAL INFO

Title: 000017183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11893
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: -424.540355970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2475 0.0869 -0.0654 0.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0315 -59.4080 -66.9556 0.9954 2.0316 1.2771

JOB |

Energies

Energy Value Units
SCF Done: -424.540350624 Eh
Zero-point correction 0.170505 Eh
Thermal correction to Energy 0.179416 Eh
Thermal correction to Enthalpy 0.180360 Eh
Thermal correction to Gibbs Free Energy 0.136263 Eh
Sum of electronic and zero-point Energies -424.369845 Eh
Sum of electronic and thermal Energies -424.360935 Eh
Sum of electronic and thermal Enthalpies -424.359991 Eh
Sum of electronic and thermal Free Energies -424.404088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2458 0.0927 -0.0640 0.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9738 -59.4403 -67.0024 1.0065 1.9894 1.1713

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