GENERAL INFO

Title: 000036820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -801.065199258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9463 0.7083 0.1723 2.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8910 -104.0141 -107.9060 7.1718 2.2295 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -801.065231284 Eh
Zero-point correction 0.268314 Eh
Thermal correction to Energy 0.284373 Eh
Thermal correction to Enthalpy 0.285317 Eh
Thermal correction to Gibbs Free Energy 0.224416 Eh
Sum of electronic and zero-point Energies -800.796917 Eh
Sum of electronic and thermal Energies -800.780859 Eh
Sum of electronic and thermal Enthalpies -800.779914 Eh
Sum of electronic and thermal Free Energies -800.840815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9417 -0.7290 -0.1300 2.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1770 -103.9811 -107.8104 -7.3891 -1.4712 -0.3120

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