GENERAL INFO

Title: 000049145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29922
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: -763.015332154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1190 0.8454 0.2729 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2339 -100.6341 -103.8633 6.5440 -1.1116 -1.1768

JOB |

Energies

Energy Value Units
SCF Done: -763.015318413 Eh
Zero-point correction 0.258979 Eh
Thermal correction to Energy 0.276182 Eh
Thermal correction to Enthalpy 0.277126 Eh
Thermal correction to Gibbs Free Energy 0.212837 Eh
Sum of electronic and zero-point Energies -762.756339 Eh
Sum of electronic and thermal Energies -762.739137 Eh
Sum of electronic and thermal Enthalpies -762.738192 Eh
Sum of electronic and thermal Free Energies -762.802482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2095 0.7590 -0.0004 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2507 -99.6181 -103.8384 -7.2494 0.7597 -0.1894

Report data Creative Commons License
This HTML file Creative Commons License