GENERAL INFO

Title: 000177381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.322098012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7656 -2.2021 1.5676 3.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9835 -99.4008 -88.7100 6.8296 7.3688 6.7984

JOB |

Energies

Energy Value Units
SCF Done: -726.322059593 Eh
Zero-point correction 0.206039 Eh
Thermal correction to Energy 0.220772 Eh
Thermal correction to Enthalpy 0.221716 Eh
Thermal correction to Gibbs Free Energy 0.164267 Eh
Sum of electronic and zero-point Energies -726.116020 Eh
Sum of electronic and thermal Energies -726.101288 Eh
Sum of electronic and thermal Enthalpies -726.100343 Eh
Sum of electronic and thermal Free Energies -726.157793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0930 -2.0074 1.4187 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8437 -100.8341 -88.2251 3.2451 9.2011 5.9773

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