GENERAL INFO

Title: 000003608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1837
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: -801.073045936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2790 -0.9542 -0.5419 1.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9695 -109.1637 -101.4417 -0.9801 5.2734 2.5256

JOB |

Energies

Energy Value Units
SCF Done: -801.073003316 Eh
Zero-point correction 0.267712 Eh
Thermal correction to Energy 0.284095 Eh
Thermal correction to Enthalpy 0.285039 Eh
Thermal correction to Gibbs Free Energy 0.223069 Eh
Sum of electronic and zero-point Energies -800.805291 Eh
Sum of electronic and thermal Energies -800.788908 Eh
Sum of electronic and thermal Enthalpies -800.787964 Eh
Sum of electronic and thermal Free Energies -800.849934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 -1.1148 0.1486 1.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1477 -103.7546 -106.7303 2.5256 4.7301 4.5124

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