GENERAL INFO

Title: 000006201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3818
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: -498.536832446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4793 -0.8227 0.0005 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5050 -57.3283 -73.8545 2.8561 -0.0034 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -498.536835978 Eh
Zero-point correction 0.153916 Eh
Thermal correction to Energy 0.162870 Eh
Thermal correction to Enthalpy 0.163814 Eh
Thermal correction to Gibbs Free Energy 0.119664 Eh
Sum of electronic and zero-point Energies -498.382920 Eh
Sum of electronic and thermal Energies -498.373966 Eh
Sum of electronic and thermal Enthalpies -498.373022 Eh
Sum of electronic and thermal Free Energies -498.417172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4737 -0.8525 -0.0005 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1009 -57.3790 -73.8547 -3.0065 -0.0032 0.0000

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