GENERAL INFO

Title: 000207438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -799.823047126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 -3.5513 -0.3059 4.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2940 -93.1462 -99.5597 -3.5641 0.7992 2.7491

JOB |

Energies

Energy Value Units
SCF Done: -799.823030643 Eh
Zero-point correction 0.244422 Eh
Thermal correction to Energy 0.260564 Eh
Thermal correction to Enthalpy 0.261508 Eh
Thermal correction to Gibbs Free Energy 0.196848 Eh
Sum of electronic and zero-point Energies -799.578609 Eh
Sum of electronic and thermal Energies -799.562466 Eh
Sum of electronic and thermal Enthalpies -799.561522 Eh
Sum of electronic and thermal Free Energies -799.626183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7366 -3.4563 0.2765 4.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3087 -93.2535 -99.6224 2.9695 0.8373 -2.5207

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