GENERAL INFO

Title: 000156787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95360
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: -802.677492247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5471 -7.3462 -1.1973 7.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0015 -89.4983 -104.3113 -4.7331 1.5317 -3.3391

JOB |

Energies

Energy Value Units
SCF Done: -802.677489347 Eh
Zero-point correction 0.234662 Eh
Thermal correction to Energy 0.250288 Eh
Thermal correction to Enthalpy 0.251232 Eh
Thermal correction to Gibbs Free Energy 0.193188 Eh
Sum of electronic and zero-point Energies -802.442828 Eh
Sum of electronic and thermal Energies -802.427201 Eh
Sum of electronic and thermal Enthalpies -802.426257 Eh
Sum of electronic and thermal Free Energies -802.484301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5010 7.3732 -1.0398 7.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9351 -90.3625 -104.3521 -5.3872 -1.2592 3.9931

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