GENERAL INFO

Title: 000184036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -935.447187452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0699 -4.4698 -2.5557 6.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0685 -107.2888 -102.7931 -10.0516 6.6594 -1.8566

JOB |

Energies

Energy Value Units
SCF Done: -935.447135133 Eh
Zero-point correction 0.297361 Eh
Thermal correction to Energy 0.318407 Eh
Thermal correction to Enthalpy 0.319351 Eh
Thermal correction to Gibbs Free Energy 0.244017 Eh
Sum of electronic and zero-point Energies -935.149774 Eh
Sum of electronic and thermal Energies -935.128728 Eh
Sum of electronic and thermal Enthalpies -935.127784 Eh
Sum of electronic and thermal Free Energies -935.203118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9101 4.9729 1.7481 6.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6259 -108.2587 -105.0031 8.7348 -11.9229 0.8268

Report data Creative Commons License
This HTML file Creative Commons License