GENERAL INFO

Title: 000076352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -974.770009379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0273 0.0361 -4.9669 4.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3524 -107.2079 -123.4723 -0.0444 -0.0129 0.1173

JOB |

Energies

Energy Value Units
SCF Done: -974.770010060 Eh
Zero-point correction 0.324259 Eh
Thermal correction to Energy 0.346532 Eh
Thermal correction to Enthalpy 0.347476 Eh
Thermal correction to Gibbs Free Energy 0.264643 Eh
Sum of electronic and zero-point Energies -974.445751 Eh
Sum of electronic and thermal Energies -974.423478 Eh
Sum of electronic and thermal Enthalpies -974.422534 Eh
Sum of electronic and thermal Free Energies -974.505367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -0.0414 -4.9669 4.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2731 -107.2877 -123.3011 -0.0829 0.0929 -0.0801

Report data Creative Commons License
This HTML file Creative Commons License