GENERAL INFO

Title: 000078269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
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: -762.867778938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8399 -1.3241 0.5083 6.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7962 -90.9474 -95.6168 -9.1422 -7.0118 -3.2062

JOB |

Energies

Energy Value Units
SCF Done: -762.867745455 Eh
Zero-point correction 0.258728 Eh
Thermal correction to Energy 0.275490 Eh
Thermal correction to Enthalpy 0.276434 Eh
Thermal correction to Gibbs Free Energy 0.214001 Eh
Sum of electronic and zero-point Energies -762.609018 Eh
Sum of electronic and thermal Energies -762.592255 Eh
Sum of electronic and thermal Enthalpies -762.591311 Eh
Sum of electronic and thermal Free Energies -762.653745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8233 -0.5778 -1.3802 6.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8473 -90.2539 -93.7361 8.3251 -3.4896 2.4813

Report data Creative Commons License
This HTML file Creative Commons License