GENERAL INFO

Title: 000190887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114003
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: -802.681169670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6409 4.6706 -0.7685 5.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6485 -93.3724 -94.1559 -20.1418 6.5357 -3.2032

JOB |

Energies

Energy Value Units
SCF Done: -802.681145427 Eh
Zero-point correction 0.235565 Eh
Thermal correction to Energy 0.251289 Eh
Thermal correction to Enthalpy 0.252234 Eh
Thermal correction to Gibbs Free Energy 0.193608 Eh
Sum of electronic and zero-point Energies -802.445580 Eh
Sum of electronic and thermal Energies -802.429856 Eh
Sum of electronic and thermal Enthalpies -802.428912 Eh
Sum of electronic and thermal Free Energies -802.487537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 -4.8596 1.0787 5.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6206 -102.1068 -95.9580 17.7452 -6.4471 1.4389

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