GENERAL INFO

Title: 000049310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29824
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: -763.014035058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3763 -2.0675 0.5181 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5701 -91.2727 -103.0451 -3.2360 -1.5817 -0.0646

JOB |

Energies

Energy Value Units
SCF Done: -763.014039473 Eh
Zero-point correction 0.259524 Eh
Thermal correction to Energy 0.276244 Eh
Thermal correction to Enthalpy 0.277188 Eh
Thermal correction to Gibbs Free Energy 0.215574 Eh
Sum of electronic and zero-point Energies -762.754515 Eh
Sum of electronic and thermal Energies -762.737796 Eh
Sum of electronic and thermal Enthalpies -762.736852 Eh
Sum of electronic and thermal Free Energies -762.798466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 2.0693 -0.5258 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4419 -91.9254 -103.6012 3.9409 1.5447 -1.4937

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