GENERAL INFO

Title: 000040769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27830
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: -802.668255797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3551 3.2730 1.7278 4.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9597 -79.3151 -92.4896 8.6834 6.9465 2.4400

JOB |

Energies

Energy Value Units
SCF Done: -802.668289854 Eh
Zero-point correction 0.234497 Eh
Thermal correction to Energy 0.251327 Eh
Thermal correction to Enthalpy 0.252271 Eh
Thermal correction to Gibbs Free Energy 0.187982 Eh
Sum of electronic and zero-point Energies -802.433793 Eh
Sum of electronic and thermal Energies -802.416963 Eh
Sum of electronic and thermal Enthalpies -802.416019 Eh
Sum of electronic and thermal Free Energies -802.480308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3587 4.1521 1.4679 4.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7093 -83.9955 -93.5484 13.9140 6.5869 -1.1118

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