GENERAL INFO

Title: 000183345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113392
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: -762.981407688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7903 3.1335 -1.4562 3.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2609 -102.1674 -98.9215 -14.2670 -1.0297 -2.3109

JOB |

Energies

Energy Value Units
SCF Done: -762.981348967 Eh
Zero-point correction 0.260518 Eh
Thermal correction to Energy 0.277540 Eh
Thermal correction to Enthalpy 0.278485 Eh
Thermal correction to Gibbs Free Energy 0.212211 Eh
Sum of electronic and zero-point Energies -762.720831 Eh
Sum of electronic and thermal Energies -762.703809 Eh
Sum of electronic and thermal Enthalpies -762.702864 Eh
Sum of electronic and thermal Free Energies -762.769138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 -2.7218 2.1148 3.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8714 -102.3763 -98.7548 14.9326 -2.6258 -1.0968

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