GENERAL INFO

Title: 000122647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 6
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: -972.345581376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 -3.5417 -0.4469 3.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4714 -99.5978 -120.0241 -8.7829 -1.3992 -7.8726

JOB |

Energies

Energy Value Units
SCF Done: -972.345632617 Eh
Zero-point correction 0.284438 Eh
Thermal correction to Energy 0.303966 Eh
Thermal correction to Enthalpy 0.304911 Eh
Thermal correction to Gibbs Free Energy 0.235495 Eh
Sum of electronic and zero-point Energies -972.061194 Eh
Sum of electronic and thermal Energies -972.041666 Eh
Sum of electronic and thermal Enthalpies -972.040722 Eh
Sum of electronic and thermal Free Energies -972.110137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2825 3.5590 -0.0732 3.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3586 -100.5801 -118.1456 -9.7796 1.2528 9.4845

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