GENERAL INFO

Title: 000223821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O3
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: -650.016148325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8904 2.5561 0.0011 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9502 -75.9598 -83.3975 -19.3321 -0.0037 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -650.016150280 Eh
Zero-point correction 0.182930 Eh
Thermal correction to Energy 0.195223 Eh
Thermal correction to Enthalpy 0.196167 Eh
Thermal correction to Gibbs Free Energy 0.144715 Eh
Sum of electronic and zero-point Energies -649.833221 Eh
Sum of electronic and thermal Energies -649.820927 Eh
Sum of electronic and thermal Enthalpies -649.819983 Eh
Sum of electronic and thermal Free Energies -649.871435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8745 2.5925 0.0000 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4321 -76.3027 -83.3974 -19.6562 0.0004 0.0003

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