GENERAL INFO

Title: 000077464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48028
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: -802.715365828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2762 -0.9672 -0.2586 1.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6918 -95.7404 -95.9916 -9.4953 -2.8442 0.6863

JOB |

Energies

Energy Value Units
SCF Done: -802.715335562 Eh
Zero-point correction 0.233910 Eh
Thermal correction to Energy 0.250844 Eh
Thermal correction to Enthalpy 0.251788 Eh
Thermal correction to Gibbs Free Energy 0.188241 Eh
Sum of electronic and zero-point Energies -802.481425 Eh
Sum of electronic and thermal Energies -802.464491 Eh
Sum of electronic and thermal Enthalpies -802.463547 Eh
Sum of electronic and thermal Free Energies -802.527094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 -0.9760 0.1684 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2876 -95.7015 -96.0951 9.6517 -2.0414 -0.6955

Report data Creative Commons License
This HTML file Creative Commons License