GENERAL INFO

Title: 000077051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 3
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: -650.002074811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6162 -2.2825 -0.0017 8.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8705 -72.5997 -83.4272 -6.0003 0.0067 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -650.002074591 Eh
Zero-point correction 0.183384 Eh
Thermal correction to Energy 0.195560 Eh
Thermal correction to Enthalpy 0.196504 Eh
Thermal correction to Gibbs Free Energy 0.144246 Eh
Sum of electronic and zero-point Energies -649.818691 Eh
Sum of electronic and thermal Energies -649.806515 Eh
Sum of electronic and thermal Enthalpies -649.805571 Eh
Sum of electronic and thermal Free Energies -649.857828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6418 -2.1836 0.0017 8.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5945 -72.9356 -83.4272 5.8755 0.0068 -0.0010

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