GENERAL INFO

Title: 000178233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104729
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: -802.682101876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1017 -3.9232 -0.8017 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8848 -96.9874 -95.5105 25.9024 -1.1436 -4.1239

JOB |

Energies

Energy Value Units
SCF Done: -802.682039161 Eh
Zero-point correction 0.234836 Eh
Thermal correction to Energy 0.250616 Eh
Thermal correction to Enthalpy 0.251560 Eh
Thermal correction to Gibbs Free Energy 0.192987 Eh
Sum of electronic and zero-point Energies -802.447203 Eh
Sum of electronic and thermal Energies -802.431423 Eh
Sum of electronic and thermal Enthalpies -802.430479 Eh
Sum of electronic and thermal Free Energies -802.489052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7873 -3.6554 -0.8319 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3948 -107.5748 -95.3608 23.9127 -1.3494 -1.6301

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