GENERAL INFO

Title: 000007119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -499.722256640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2652 1.4779 -0.0002 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3376 -63.5419 -75.8757 -5.1273 0.0018 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -499.722256498 Eh
Zero-point correction 0.176336 Eh
Thermal correction to Energy 0.186006 Eh
Thermal correction to Enthalpy 0.186950 Eh
Thermal correction to Gibbs Free Energy 0.141379 Eh
Sum of electronic and zero-point Energies -499.545920 Eh
Sum of electronic and thermal Energies -499.536251 Eh
Sum of electronic and thermal Enthalpies -499.535307 Eh
Sum of electronic and thermal Free Energies -499.580878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2674 1.4760 0.0002 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6296 -63.6078 -75.8757 4.9131 0.0016 -0.0003

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