GENERAL INFO

Title: 000249208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153506
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: -574.806398961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4249 1.8774 -0.2919 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6394 -75.5356 -77.3042 0.9628 4.5194 0.9905

JOB |

Energies

Energy Value Units
SCF Done: -574.806400241 Eh
Zero-point correction 0.177142 Eh
Thermal correction to Energy 0.189423 Eh
Thermal correction to Enthalpy 0.190367 Eh
Thermal correction to Gibbs Free Energy 0.136950 Eh
Sum of electronic and zero-point Energies -574.629259 Eh
Sum of electronic and thermal Energies -574.616977 Eh
Sum of electronic and thermal Enthalpies -574.616033 Eh
Sum of electronic and thermal Free Energies -574.669450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5285 -1.8051 -0.2117 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9657 -75.3966 -77.8428 1.6064 -3.3276 -1.1250

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