GENERAL INFO

Title: 000123454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 1
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: -498.448649938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 0.0001 -4.1062 4.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1850 -59.7857 -80.3957 -0.0002 -0.4943 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -498.448651644 Eh
Zero-point correction 0.152035 Eh
Thermal correction to Energy 0.161091 Eh
Thermal correction to Enthalpy 0.162035 Eh
Thermal correction to Gibbs Free Energy 0.118273 Eh
Sum of electronic and zero-point Energies -498.296616 Eh
Sum of electronic and thermal Energies -498.287561 Eh
Sum of electronic and thermal Enthalpies -498.286617 Eh
Sum of electronic and thermal Free Energies -498.330379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0000 -4.1077 4.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1744 -59.7857 -80.5611 0.0000 0.0067 0.0000

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