GENERAL INFO

Title: 000016668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12255
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: -499.723784074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7612 0.2133 -0.0002 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7127 -63.8121 -75.8987 1.5451 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -499.723781680 Eh
Zero-point correction 0.176630 Eh
Thermal correction to Energy 0.186250 Eh
Thermal correction to Enthalpy 0.187194 Eh
Thermal correction to Gibbs Free Energy 0.141819 Eh
Sum of electronic and zero-point Energies -499.547152 Eh
Sum of electronic and thermal Energies -499.537532 Eh
Sum of electronic and thermal Enthalpies -499.536587 Eh
Sum of electronic and thermal Free Energies -499.581962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7417 0.3370 0.0002 1.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9347 -63.9647 -75.8987 -0.7598 0.0004 -0.0004

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