GENERAL INFO

Title: 000048550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -761.789484937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5238 -0.4651 -0.7184 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9842 -96.7023 -99.1811 4.7478 4.0086 2.5197

JOB |

Energies

Energy Value Units
SCF Done: -761.789469996 Eh
Zero-point correction 0.236320 Eh
Thermal correction to Energy 0.252639 Eh
Thermal correction to Enthalpy 0.253584 Eh
Thermal correction to Gibbs Free Energy 0.191642 Eh
Sum of electronic and zero-point Energies -761.553150 Eh
Sum of electronic and thermal Energies -761.536831 Eh
Sum of electronic and thermal Enthalpies -761.535886 Eh
Sum of electronic and thermal Free Energies -761.597828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6024 -0.2779 -0.6405 1.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4720 -97.8694 -99.6381 5.0588 4.1022 1.7530

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