GENERAL INFO

Title: 000229758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135407
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: -650.010495892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1114 -1.3306 -3.5307 7.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5288 -80.1380 -75.6577 -9.9250 -18.2403 4.7095

JOB |

Energies

Energy Value Units
SCF Done: -650.010510663 Eh
Zero-point correction 0.184010 Eh
Thermal correction to Energy 0.196003 Eh
Thermal correction to Enthalpy 0.196947 Eh
Thermal correction to Gibbs Free Energy 0.144869 Eh
Sum of electronic and zero-point Energies -649.826501 Eh
Sum of electronic and thermal Energies -649.814508 Eh
Sum of electronic and thermal Enthalpies -649.813564 Eh
Sum of electronic and thermal Free Energies -649.865641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7542 -4.2085 0.8733 7.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0093 -75.1416 -83.4492 20.5458 -1.3748 2.0248

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