GENERAL INFO

Title: 000033921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1180.18035770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3133 1.3307 -1.7778 2.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9744 -129.7395 -129.8935 -7.1166 -3.2849 16.4030

JOB |

Energies

Energy Value Units
SCF Done: -1180.18036690 Eh
Zero-point correction 0.335565 Eh
Thermal correction to Energy 0.361094 Eh
Thermal correction to Enthalpy 0.362039 Eh
Thermal correction to Gibbs Free Energy 0.275412 Eh
Sum of electronic and zero-point Energies -1179.844802 Eh
Sum of electronic and thermal Energies -1179.819273 Eh
Sum of electronic and thermal Enthalpies -1179.818328 Eh
Sum of electronic and thermal Free Energies -1179.904955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 1.2522 1.8550 2.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6322 -125.9834 -131.9529 0.0243 -0.9084 -16.4710

Report data Creative Commons License
This HTML file Creative Commons License