GENERAL INFO

Title: 000001936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 7
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: -1064.75134009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9552 -2.8379 4.0417 5.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7530 -115.7015 -111.4825 -13.9846 -10.5720 6.4801

JOB |

Energies

Energy Value Units
SCF Done: -1064.75132799 Eh
Zero-point correction 0.299022 Eh
Thermal correction to Energy 0.320516 Eh
Thermal correction to Enthalpy 0.321460 Eh
Thermal correction to Gibbs Free Energy 0.248076 Eh
Sum of electronic and zero-point Energies -1064.452306 Eh
Sum of electronic and thermal Energies -1064.430812 Eh
Sum of electronic and thermal Enthalpies -1064.429868 Eh
Sum of electronic and thermal Free Energies -1064.503252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 3.1088 -4.1903 5.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8075 -104.5924 -112.1939 7.8693 4.4125 10.2555

Report data Creative Commons License
This HTML file Creative Commons License