GENERAL INFO

Title: 000236082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2
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: -574.801873681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7755 -1.2292 -0.4047 1.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5208 -74.7064 -73.8924 -0.9882 -0.5222 -0.6080

JOB |

Energies

Energy Value Units
SCF Done: -574.801844398 Eh
Zero-point correction 0.175944 Eh
Thermal correction to Energy 0.188478 Eh
Thermal correction to Enthalpy 0.189422 Eh
Thermal correction to Gibbs Free Energy 0.135037 Eh
Sum of electronic and zero-point Energies -574.625901 Eh
Sum of electronic and thermal Energies -574.613366 Eh
Sum of electronic and thermal Enthalpies -574.612422 Eh
Sum of electronic and thermal Free Energies -574.666808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8582 -1.2283 -0.1757 1.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7558 -74.5984 -73.7023 -1.8133 -1.0601 -0.4736

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