GENERAL INFO

Title: 000049189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29881
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: -763.013549464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 0.7351 -0.0059 0.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7858 -100.4645 -106.6291 -5.6227 -0.0998 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -763.013371585 Eh
Zero-point correction 0.258875 Eh
Thermal correction to Energy 0.275278 Eh
Thermal correction to Enthalpy 0.276223 Eh
Thermal correction to Gibbs Free Energy 0.213189 Eh
Sum of electronic and zero-point Energies -762.754497 Eh
Sum of electronic and thermal Energies -762.738093 Eh
Sum of electronic and thermal Enthalpies -762.737149 Eh
Sum of electronic and thermal Free Energies -762.800182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 -0.7528 -0.0004 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1262 -101.1608 -106.6295 4.9895 0.0149 -0.0042

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