GENERAL INFO

Title: 000023340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 5
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: -802.660780327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4631 6.1412 -0.5390 6.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9572 -99.1071 -87.3849 2.6981 -2.8928 -0.2961

JOB |

Energies

Energy Value Units
SCF Done: -802.660807968 Eh
Zero-point correction 0.236454 Eh
Thermal correction to Energy 0.251912 Eh
Thermal correction to Enthalpy 0.252856 Eh
Thermal correction to Gibbs Free Energy 0.193789 Eh
Sum of electronic and zero-point Energies -802.424353 Eh
Sum of electronic and thermal Energies -802.408896 Eh
Sum of electronic and thermal Enthalpies -802.407952 Eh
Sum of electronic and thermal Free Energies -802.467019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0311 -6.0656 1.5136 6.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4511 -98.6215 -87.6175 -2.3010 3.0755 1.6287

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