GENERAL INFO

Title: 000084681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54724
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: -802.682061287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 3.3193 -0.1954 3.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3190 -79.6225 -100.0720 2.8736 10.2386 -1.7780

JOB |

Energies

Energy Value Units
SCF Done: -802.682064841 Eh
Zero-point correction 0.234077 Eh
Thermal correction to Energy 0.251242 Eh
Thermal correction to Enthalpy 0.252187 Eh
Thermal correction to Gibbs Free Energy 0.186176 Eh
Sum of electronic and zero-point Energies -802.447988 Eh
Sum of electronic and thermal Energies -802.430822 Eh
Sum of electronic and thermal Enthalpies -802.429878 Eh
Sum of electronic and thermal Free Energies -802.495889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 3.3269 0.2781 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3718 -79.4673 -100.8946 -3.0892 9.6288 2.2694

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