GENERAL INFO

Title: 000073915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -805.105364572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5991 1.7240 0.6301 3.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1474 -98.1896 -100.6514 -1.2779 6.6910 2.3722

JOB |

Energies

Energy Value Units
SCF Done: -805.105344983 Eh
Zero-point correction 0.276635 Eh
Thermal correction to Energy 0.296235 Eh
Thermal correction to Enthalpy 0.297180 Eh
Thermal correction to Gibbs Free Energy 0.223303 Eh
Sum of electronic and zero-point Energies -804.828710 Eh
Sum of electronic and thermal Energies -804.809110 Eh
Sum of electronic and thermal Enthalpies -804.808165 Eh
Sum of electronic and thermal Free Energies -804.882042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5730 -1.6658 0.8548 3.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1174 -98.2480 -101.6177 -0.0947 -2.7229 -2.7505

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