GENERAL INFO

Title: 000094885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61442
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: -574.794140121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 1.3133 -0.1321 1.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6042 -74.6391 -73.8257 2.8069 -1.4994 0.6995

JOB |

Energies

Energy Value Units
SCF Done: -574.794129294 Eh
Zero-point correction 0.176182 Eh
Thermal correction to Energy 0.188691 Eh
Thermal correction to Enthalpy 0.189635 Eh
Thermal correction to Gibbs Free Energy 0.133274 Eh
Sum of electronic and zero-point Energies -574.617947 Eh
Sum of electronic and thermal Energies -574.605438 Eh
Sum of electronic and thermal Enthalpies -574.604494 Eh
Sum of electronic and thermal Free Energies -574.660855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1506 1.2771 0.3253 1.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5376 -74.2417 -74.0732 -2.3742 -1.8883 -0.8448

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