GENERAL INFO

Title: 000147905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -760.584363119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0699 -1.1876 -1.1078 3.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4235 -110.3574 -93.5045 -0.2436 3.6643 2.4055

JOB |

Energies

Energy Value Units
SCF Done: -760.584380763 Eh
Zero-point correction 0.217359 Eh
Thermal correction to Energy 0.231746 Eh
Thermal correction to Enthalpy 0.232691 Eh
Thermal correction to Gibbs Free Energy 0.175341 Eh
Sum of electronic and zero-point Energies -760.367022 Eh
Sum of electronic and thermal Energies -760.352634 Eh
Sum of electronic and thermal Enthalpies -760.351690 Eh
Sum of electronic and thermal Free Energies -760.409039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0011 -1.0764 1.3763 3.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5149 -110.1589 -93.9592 -3.0345 2.7492 2.6645

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