GENERAL INFO

Title: 000089727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57898
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: -802.658629328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5061 1.9516 0.8372 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3990 -81.0187 -98.0601 -6.3283 -3.5847 0.3923

JOB |

Energies

Energy Value Units
SCF Done: -802.658583354 Eh
Zero-point correction 0.233381 Eh
Thermal correction to Energy 0.250633 Eh
Thermal correction to Enthalpy 0.251577 Eh
Thermal correction to Gibbs Free Energy 0.187098 Eh
Sum of electronic and zero-point Energies -802.425202 Eh
Sum of electronic and thermal Energies -802.407950 Eh
Sum of electronic and thermal Enthalpies -802.407006 Eh
Sum of electronic and thermal Free Energies -802.471486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7911 -1.7077 -0.8071 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7725 -82.2548 -98.4744 5.3801 2.7805 -0.3774

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