GENERAL INFO

Title: 000008275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5447
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: -763.008519602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7952 0.9623 0.6379 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0471 -99.7321 -101.0318 -7.0093 -3.5772 1.5057

JOB |

Energies

Energy Value Units
SCF Done: -763.008463765 Eh
Zero-point correction 0.259565 Eh
Thermal correction to Energy 0.275535 Eh
Thermal correction to Enthalpy 0.276479 Eh
Thermal correction to Gibbs Free Energy 0.216593 Eh
Sum of electronic and zero-point Energies -762.748899 Eh
Sum of electronic and thermal Energies -762.732929 Eh
Sum of electronic and thermal Enthalpies -762.731985 Eh
Sum of electronic and thermal Free Energies -762.791871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0747 -0.0481 -0.4967 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9795 -105.6915 -101.5092 3.3636 -3.0444 0.5308

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