GENERAL INFO

Title: 000176437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106805
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: -574.857879255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3435 4.4062 1.9755 5.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4655 -76.2386 -75.5143 10.9519 4.9244 -6.6336

JOB |

Energies

Energy Value Units
SCF Done: -574.857879937 Eh
Zero-point correction 0.179380 Eh
Thermal correction to Energy 0.190289 Eh
Thermal correction to Enthalpy 0.191233 Eh
Thermal correction to Gibbs Free Energy 0.140962 Eh
Sum of electronic and zero-point Energies -574.678500 Eh
Sum of electronic and thermal Energies -574.667591 Eh
Sum of electronic and thermal Enthalpies -574.666647 Eh
Sum of electronic and thermal Free Energies -574.716918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3359 -4.4273 1.9369 5.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1971 -76.6946 -75.2490 10.8588 -4.6572 6.5068

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