GENERAL INFO

Title: 000006847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 2
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: -573.706721800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8972 1.8685 -0.0019 2.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4216 -69.8650 -79.1999 -1.1157 1.3840 -0.4675

JOB |

Energies

Energy Value Units
SCF Done: -573.706762106 Eh
Zero-point correction 0.158886 Eh
Thermal correction to Energy 0.168722 Eh
Thermal correction to Enthalpy 0.169667 Eh
Thermal correction to Gibbs Free Energy 0.123079 Eh
Sum of electronic and zero-point Energies -573.547876 Eh
Sum of electronic and thermal Energies -573.538040 Eh
Sum of electronic and thermal Enthalpies -573.537095 Eh
Sum of electronic and thermal Free Energies -573.583684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8845 1.8743 0.0085 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1969 -69.5918 -79.3190 0.9167 0.0101 -0.0477

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