GENERAL INFO

Title: 000048226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -574.885778680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6249 4.1673 0.3864 4.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2021 -76.0794 -78.2345 8.5283 1.5334 1.4852

JOB |

Energies

Energy Value Units
SCF Done: -574.885770384 Eh
Zero-point correction 0.179751 Eh
Thermal correction to Energy 0.190660 Eh
Thermal correction to Enthalpy 0.191604 Eh
Thermal correction to Gibbs Free Energy 0.142960 Eh
Sum of electronic and zero-point Energies -574.706020 Eh
Sum of electronic and thermal Energies -574.695110 Eh
Sum of electronic and thermal Enthalpies -574.694166 Eh
Sum of electronic and thermal Free Energies -574.742810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5442 -4.2344 0.0475 4.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3416 -76.5030 -78.4446 -8.0733 -0.9391 1.6066

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