GENERAL INFO

Title: 000202035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121442
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: -762.884935761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6802 1.7045 -0.0669 4.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0436 -91.4865 -93.7137 8.1963 -0.9172 0.1413

JOB |

Energies

Energy Value Units
SCF Done: -762.884953986 Eh
Zero-point correction 0.258715 Eh
Thermal correction to Energy 0.275361 Eh
Thermal correction to Enthalpy 0.276305 Eh
Thermal correction to Gibbs Free Energy 0.212453 Eh
Sum of electronic and zero-point Energies -762.626239 Eh
Sum of electronic and thermal Energies -762.609593 Eh
Sum of electronic and thermal Enthalpies -762.608649 Eh
Sum of electronic and thermal Free Energies -762.672501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6677 1.1202 1.3296 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3839 -92.7457 -92.4465 -5.2423 -6.7994 1.0894

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