GENERAL INFO

Title: 000152031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99042
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: -801.081816841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9821 -0.3260 1.1254 3.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4038 -92.1877 -105.6175 -5.8592 12.0839 -0.8921

JOB |

Energies

Energy Value Units
SCF Done: -801.081844063 Eh
Zero-point correction 0.267001 Eh
Thermal correction to Energy 0.284289 Eh
Thermal correction to Enthalpy 0.285233 Eh
Thermal correction to Gibbs Free Energy 0.219535 Eh
Sum of electronic and zero-point Energies -800.814843 Eh
Sum of electronic and thermal Energies -800.797555 Eh
Sum of electronic and thermal Enthalpies -800.796611 Eh
Sum of electronic and thermal Free Energies -800.862309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1056 0.3794 -0.6911 3.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0115 -91.5422 -102.9052 7.3154 -10.9241 0.0763

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